2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid

C12H13NO4 — CID 3458834

IUPAC2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
SMILESCc1cccc(NC2CC2C(=O)O)c1C(=O)O
InChIInChI=1S/C12H13NO4/c1-6-3-2-4-8(10(6)12(16)17)13-9-5-7(9)11(14)15/h2-4,7,9,13H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySFVZTDPWPUEMKS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid

2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid (PubChem CID 3458834) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
PubChem CID3458834
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
SMILESCc1cccc(NC2CC2C(=O)O)c1C(=O)O
InChIInChI=1S/C12H13NO4/c1-6-3-2-4-8(10(6)12(16)17)13-9-5-7(9)11(14)15/h2-4,7,9,13H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySFVZTDPWPUEMKS-UHFFFAOYSA-N
XLogP1.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-6-methylbenzoic acid
CID 2801400
2-(2-ethyl-6-methylanilino)cyclopropane-1-carboxylic acid
CID 117027632
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
CID 64766478
2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid
CID 114888288
2-[(2-aminocyclopentanecarbonyl)amino]-6-methylbenzoic acid
CID 64851456
2-methyl-6-(sulfamoylamino)benzoic acid
CID 114958898
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
CID 79511448
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258105

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid?
The IUPAC name of 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid (CID 3458834) is 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid is Cc1cccc(NC2CC2C(=O)O)c1C(=O)O.
What is the InChIKey of 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid?
The InChIKey is SFVZTDPWPUEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-6-3-2-4-8(10(6)12(16)17)13-9-5-7(9)11(14)15/h2-4,7,9,13H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid?
2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid is sourced from PubChem (CID 3458834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).