methyl 2-(N-(4-nitrophenyl)anilino)acetate

C15H14N2O4 — CID 54362794

IUPACmethyl 2-(N-(4-nitrophenyl)anilino)acetate
SMILESCOC(=O)CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c1-21-15(18)11-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(19)20/h2-10H,11H2,1H3
InChIKeyUNRFYOLYODHCLC-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-(N-(4-nitrophenyl)anilino)acetate

methyl 2-(N-(4-nitrophenyl)anilino)acetate (PubChem CID 54362794) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-(N-(4-nitrophenyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(4-nitrophenyl)anilino)acetate
PubChem CID54362794
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-(N-(4-nitrophenyl)anilino)acetate
SMILESCOC(=O)CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c1-21-15(18)11-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(19)20/h2-10H,11H2,1H3
InChIKeyUNRFYOLYODHCLC-UHFFFAOYSA-N
XLogP2.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(N-(4-nitrophenyl)anilino)acetate 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 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene
CID 91321532
N-methyl-4-nitro-N-phenylaniline
CID 11287619
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 58908238
7-(N-(4-nitrophenyl)anilino)heptan-1-ol
CID 15706930
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
2-chloro-N-(4-nitrophenyl)-N-phenylacetamide
CID 10979160
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(4-nitrophenyl)anilino)acetate?
The IUPAC name of methyl 2-(N-(4-nitrophenyl)anilino)acetate (CID 54362794) is methyl 2-(N-(4-nitrophenyl)anilino)acetate.
What is the SMILES notation for methyl 2-(N-(4-nitrophenyl)anilino)acetate?
The canonical SMILES for methyl 2-(N-(4-nitrophenyl)anilino)acetate is COC(=O)CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(N-(4-nitrophenyl)anilino)acetate?
The InChIKey is UNRFYOLYODHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-21-15(18)11-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(19)20/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(N-(4-nitrophenyl)anilino)acetate?
methyl 2-(N-(4-nitrophenyl)anilino)acetate has a molecular weight of 286.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(4-nitrophenyl)anilino)acetate is sourced from PubChem (CID 54362794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).