4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone

C74H91Cl5N10O18 — CID 158784538

IUPAC4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.CC(CN)(CC(=O)O)c1cccc(N(CCCl)CCCl)c1.CC1(c2cccc(N(CCCl)CCCl)c2)CNC(=O)C1.CC1(c2cccc(N)c2)CNC(=O)C1.COC(=O)C=C(C)c1cccc([N+](=O)[O-])c1.COC(=O)CC(C)(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.O=CCCl
InChIInChI=1S/C15H22Cl2N2O2.C15H20Cl2N2O.C12H14N2O6.C11H14N2O.C11H11NO4.C8H7NO3.C2H3ClO/c1-15(11-18,10-14(20)21)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-15(10-14(20)18-11-15)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-12(8-13(16)17,7-11(15)20-2)9-4-3-5-10(6-9)14(18)19;1-11(6-10(14)13-7-11)8-3-2-4-9(12)5-8;1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15;1-6(10)7-3-2-4-8(5-7)9(11)12;3-1-2-4/h2-4,9H,5-8,10-11,18H2,1H3,(H,20,21);2-4,9H,5-8,10-11H2,1H3,(H,18,20);3-6H,7-8H2,1-2H3;2-5H,6-7,12H2,1H3,(H,13,14);3-7H,1-2H3;2-5H,1H3;2H,1H2
InChIKeyIRMWICLCALFWGM-UHFFFAOYSA-N
MW1585.86 g/mol
LogP12.54
Rot. Bonds28

About 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone

4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone (PubChem CID 158784538) has the molecular formula C74H91Cl5N10O18 and a molecular weight of 1585.86 g/mol. Its IUPAC name is 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone
PubChem CID158784538
Molecular FormulaC74H91Cl5N10O18
Molecular Weight1585.86 g/mol
Exact Mass1582.50
IUPAC Name4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.CC(CN)(CC(=O)O)c1cccc(N(CCCl)CCCl)c1.CC1(c2cccc(N(CCCl)CCCl)c2)CNC(=O)C1.CC1(c2cccc(N)c2)CNC(=O)C1.COC(=O)C=C(C)c1cccc([N+](=O)[O-])c1.COC(=O)CC(C)(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.O=CCCl
InChIInChI=1S/C15H22Cl2N2O2.C15H20Cl2N2O.C12H14N2O6.C11H14N2O.C11H11NO4.C8H7NO3.C2H3ClO/c1-15(11-18,10-14(20)21)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-15(10-14(20)18-11-15)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-12(8-13(16)17,7-11(15)20-2)9-4-3-5-10(6-9)14(18)19;1-11(6-10(14)13-7-11)8-3-2-4-9(12)5-8;1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15;1-6(10)7-3-2-4-8(5-7)9(11)12;3-1-2-4/h2-4,9H,5-8,10-11,18H2,1H3,(H,20,21);2-4,9H,5-8,10-11H2,1H3,(H,18,20);3-6H,7-8H2,1-2H3;2-5H,6-7,12H2,1H3,(H,13,14);3-7H,1-2H3;2-5H,1H3;2H,1H2
InChIKeyIRMWICLCALFWGM-UHFFFAOYSA-N
XLogP12.54
TPSA413.32 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.86
LogP ≤ 512.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3R)-3-amino-4-[3-[bis(2-chloroethyl)amino]-N-methylanilino]-4-oxobutanoic acid;N-[(2R)-1-(3-amino-N-methylanilino)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-methylboronamidic acid;N-[(2R)-1-[3-[bis(2-chloroethyl)amino]-N-methylanilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-methylboronamidic acid;tert-butyl 2-hydroxyacetate;2-chloroacetaldehyde;(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl-N-[(2R)-1-(N-methyl-3-nitroanilino)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]boronamidic acid;N-methyl-3-nitroaniline
CID 159013921
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 159181390
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
methyl 4-amino-3-methyl-3-(4-phenylphenyl)butanoate
CID 66096402
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
2-formyl-2-hydroxybutanedioic acid;1-nitro-3-(trifluoromethyl)benzene
CID 174293600
5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone?
The IUPAC name of 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone (CID 158784538) is 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone?
The canonical SMILES for 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone is CC(=O)c1cccc([N+](=O)[O-])c1.CC(CN)(CC(=O)O)c1cccc(N(CCCl)CCCl)c1.CC1(c2cccc(N(CCCl)CCCl)c2)CNC(=O)C1.CC1(c2cccc(N)c2)CNC(=O)C1.COC(=O)C=C(C)c1cccc([N+](=O)[O-])c1.COC(=O)CC(C)(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.O=CCCl.
What is the InChIKey of 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone?
The InChIKey is IRMWICLCALFWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O2.C15H20Cl2N2O.C12H14N2O6.C11H14N2O.C11H11NO4.C8H7NO3.C2H3ClO/c1-15(11-18,10-14(20)21)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-15(10-14(20)18-11-15)12-3-2-4-13(9-12)19(7-5-16)8-6-17;1-12(8-13(16)17,7-11(15)20-2)9-4-3-5-10(6-9)14(18)19;1-11(6-10(14)13-7-11)8-3-2-4-9(12)5-8;1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15;1-6(10)7-3-2-4-8(5-7)9(11)12;3-1-2-4/h2-4,9H,5-8,10-11,18H2,1H3,(H,20,21);2-4,9H,5-8,10-11H2,1H3,(H,18,20);3-6H,7-8H2,1-2H3;2-5H,6-7,12H2,1H3,(H,13,14);3-7H,1-2H3;2-5H,1H3;2H,1H2.
What are the key properties of 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone?
4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone has a molecular weight of 1585.86 g/mol, XLogP of 12.54, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylbutanoic acid;4-(3-aminophenyl)-4-methylpyrrolidin-2-one;4-[3-[bis(2-chloroethyl)amino]phenyl]-4-methylpyrrolidin-2-one;2-chloroacetaldehyde;methyl 3-methyl-4-nitro-3-(3-nitrophenyl)butanoate;methyl 3-(3-nitrophenyl)but-2-enoate;1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 158784538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).