2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid

C15H17NO4 — CID 70624885

IUPAC2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid
SMILESC=CCN(CC=C)c1cccc(C(=O)OC)c1C(=O)O
InChIInChI=1S/C15H17NO4/c1-4-9-16(10-5-2)12-8-6-7-11(15(19)20-3)13(12)14(17)18/h4-8H,1-2,9-10H2,3H3,(H,17,18)
InChIKeyGMHCUGPXZBQDEX-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.35
Rot. Bonds7

About 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid

2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid (PubChem CID 70624885) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid
PubChem CID70624885
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid
SMILESC=CCN(CC=C)c1cccc(C(=O)OC)c1C(=O)O
InChIInChI=1S/C15H17NO4/c1-4-9-16(10-5-2)12-8-6-7-11(15(19)20-3)13(12)14(17)18/h4-8H,1-2,9-10H2,3H3,(H,17,18)
InChIKeyGMHCUGPXZBQDEX-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic 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

methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
1-[2-[bis(prop-2-enyl)amino]-6-methoxyphenyl]ethanone
CID 113388829
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
methyl 2-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100548313
2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
CID 83215726
methyl 2-[[2-oxo-2-(N-prop-2-enylanilino)ethyl]amino]benzoate
CID 30575321
methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate
CID 102920573
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 69176472
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2,3-bis[bis(prop-2-enyl)amino]phenol
CID 141359055

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid (CID 70624885) is 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid is C=CCN(CC=C)c1cccc(C(=O)OC)c1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid?
The InChIKey is GMHCUGPXZBQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-9-16(10-5-2)12-8-6-7-11(15(19)20-3)13(12)14(17)18/h4-8H,1-2,9-10H2,3H3,(H,17,18).
What are the key properties of 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid?
2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-6-methoxycarbonylbenzoic acid is sourced from PubChem (CID 70624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).