methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline

C17H20N4O6 — CID 161177760

IUPACmethyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
SMILESCOC(=O)CCN(C)c1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4.C6H6N2O2/c1-12(8-7-11(14)17-2)9-3-5-10(6-4-9)13(15)16;7-5-1-3-6(4-2-5)8(9)10/h3-6H,7-8H2,1-2H3;1-4H,7H2
InChIKeyUSAROYAOSBYVMW-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.77
Rot. Bonds6

About methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline

methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline (PubChem CID 161177760) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline.

Molecular Properties

Compound Namemethyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
PubChem CID161177760
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Namemethyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
SMILESCOC(=O)CCN(C)c1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4.C6H6N2O2/c1-12(8-7-11(14)17-2)9-3-5-10(6-4-9)13(15)16;7-5-1-3-6(4-2-5)8(9)10/h3-6H,7-8H2,1-2H3;1-4H,7H2
InChIKeyUSAROYAOSBYVMW-UHFFFAOYSA-N
XLogP2.77
TPSA141.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
6-(4-amino-N-methylanilino)hexan-3-one;2,5-dimethoxybenzene-1,4-diamine;ethane;4-nitroaniline
CID 168924826
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
methanamine;4-nitroaniline
CID 22708932
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate
CID 115232328

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline?
The IUPAC name of methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline (CID 161177760) is methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline.
What is the SMILES notation for methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline?
The canonical SMILES for methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline is COC(=O)CCN(C)c1ccc([N+](=O)[O-])cc1.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline?
The InChIKey is USAROYAOSBYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C6H6N2O2/c1-12(8-7-11(14)17-2)9-3-5-10(6-4-9)13(15)16;7-5-1-3-6(4-2-5)8(9)10/h3-6H,7-8H2,1-2H3;1-4H,7H2.
What are the key properties of methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline?
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline has a molecular weight of 376.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline is sourced from PubChem (CID 161177760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).