methyl 2-(cyclopropylamino)-4-nitrobenzoate

C11H12N2O4 — CID 142792766

IUPACmethyl 2-(cyclopropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC1CC1
InChIInChI=1S/C11H12N2O4/c1-17-11(14)9-5-4-8(13(15)16)6-10(9)12-7-2-3-7/h4-7,12H,2-3H2,1H3
InChIKeySWADXJCZLXCMMW-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-(cyclopropylamino)-4-nitrobenzoate

methyl 2-(cyclopropylamino)-4-nitrobenzoate (PubChem CID 142792766) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-nitrobenzoate
PubChem CID142792766
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-(cyclopropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC1CC1
InChIInChI=1S/C11H12N2O4/c1-17-11(14)9-5-4-8(13(15)16)6-10(9)12-7-2-3-7/h4-7,12H,2-3H2,1H3
InChIKeySWADXJCZLXCMMW-UHFFFAOYSA-N
XLogP1.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
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-(cyclopropylamino)-4-nitrobenzoate 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-cyclopropyl-4-nitrobenzoate
CID 71252214
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
4-(2-chloro-5-nitroanilino)cyclohexan-1-ol
CID 106593945
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-nitrobenzoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-nitrobenzoate (CID 142792766) is methyl 2-(cyclopropylamino)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-nitrobenzoate?
The InChIKey is SWADXJCZLXCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-11(14)9-5-4-8(13(15)16)6-10(9)12-7-2-3-7/h4-7,12H,2-3H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-nitrobenzoate?
methyl 2-(cyclopropylamino)-4-nitrobenzoate has a molecular weight of 236.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-nitrobenzoate is sourced from PubChem (CID 142792766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).