N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide

C13H13Cl3N2O4 — CID 71960362

IUPACN-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide
SMILESCC(=O)N(C)C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2O4/c1-8(19)17(2)12(13(14,15)16)7-11(20)9-3-5-10(6-4-9)18(21)22/h3-6,12H,7H2,1-2H3
InChIKeyAQVQLFUVONSWED-UHFFFAOYSA-N
MW367.62 g/mol
LogP3.38
Rot. Bonds5

About N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide

N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide (PubChem CID 71960362) has the molecular formula C13H13Cl3N2O4 and a molecular weight of 367.62 g/mol. Its IUPAC name is N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide
PubChem CID71960362
Molecular FormulaC13H13Cl3N2O4
Molecular Weight367.62 g/mol
Exact Mass365.99
IUPAC NameN-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide
SMILESCC(=O)N(C)C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2O4/c1-8(19)17(2)12(13(14,15)16)7-11(20)9-3-5-10(6-4-9)18(21)22/h3-6,12H,7H2,1-2H3
InChIKeyAQVQLFUVONSWED-UHFFFAOYSA-N
XLogP3.38
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide 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

3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide?
The IUPAC name of N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide (CID 71960362) is N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide is CC(=O)N(C)C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide?
The InChIKey is AQVQLFUVONSWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O4/c1-8(19)17(2)12(13(14,15)16)7-11(20)9-3-5-10(6-4-9)18(21)22/h3-6,12H,7H2,1-2H3.
What are the key properties of N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide?
N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide has a molecular weight of 367.62 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide is sourced from PubChem (CID 71960362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).