4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid

C13H16N2O5 — CID 103339112

IUPAC4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
SMILESC=CCN(CCOC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-6-14(7-8-20-2)11-5-4-10(13(16)17)9-12(11)15(18)19/h3-5,9H,1,6-8H2,2H3,(H,16,17)
InChIKeyLSMMAKGFJDQCGH-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.93
Rot. Bonds8

About 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid

4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid (PubChem CID 103339112) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
PubChem CID103339112
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
SMILESC=CCN(CCOC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-6-14(7-8-20-2)11-5-4-10(13(16)17)9-12(11)15(18)19/h3-5,9H,1,6-8H2,2H3,(H,16,17)
InChIKeyLSMMAKGFJDQCGH-UHFFFAOYSA-N
XLogP1.93
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid 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

4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
CID 103339526
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
CID 61451352
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
4-[bis(2-methoxyethyl)amino]-N-naphthalen-2-yl-3-nitrobenzamide
CID 9280833
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid (CID 103339112) is 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid is C=CCN(CCOC)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid?
The InChIKey is LSMMAKGFJDQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-6-14(7-8-20-2)11-5-4-10(13(16)17)9-12(11)15(18)19/h3-5,9H,1,6-8H2,2H3,(H,16,17).
What are the key properties of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid?
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 103339112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).