2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid

C16H15NO4 — CID 173215689

IUPAC2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid
SMILESCc1ccccc1N(C(=O)O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-6-3-4-9-13(10)17(16(20)21)14-11(2)7-5-8-12(14)15(18)19/h3-9H,1-2H3,(H,18,19)(H,20,21)
InChIKeyWPLRPBOQECSDLZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.82
Rot. Bonds3

About 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid

2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid (PubChem CID 173215689) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid
PubChem CID173215689
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid
SMILESCc1ccccc1N(C(=O)O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-6-3-4-9-13(10)17(16(20)21)14-11(2)7-5-8-12(14)15(18)19/h3-9H,1-2H3,(H,18,19)(H,20,21)
InChIKeyWPLRPBOQECSDLZ-UHFFFAOYSA-N
XLogP3.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
1,1-bis(2-methylphenyl)urea
CID 3049256
(4-chlorophenyl)-(2-methylphenyl)carbamic acid
CID 57361807
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2,3-bis(dimethylamino)benzoic acid
CID 19707647
[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
CID 174980910
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
CID 107112199
2-(N-benzyl-2,3-dimethylanilino)benzoic acid
CID 163729713
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
(2-methylphenyl)-oxidocarbamic acid
CID 131721115

Frequently Asked Questions

What is the IUPAC name of 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid?
The IUPAC name of 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid (CID 173215689) is 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid?
The canonical SMILES for 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid is Cc1ccccc1N(C(=O)O)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid?
The InChIKey is WPLRPBOQECSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-6-3-4-9-13(10)17(16(20)21)14-11(2)7-5-8-12(14)15(18)19/h3-9H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid?
2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid is sourced from PubChem (CID 173215689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).