2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid

C14H15NO3 — CID 121470847

IUPAC2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N)c1C1=CC(=O)CCC1
InChIInChI=1S/C14H15NO3/c1-8-5-6-11(14(17)18)13(15)12(8)9-3-2-4-10(16)7-9/h5-7H,2-4,15H2,1H3,(H,17,18)
InChIKeyMIESKURWKZHZNC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.41
Rot. Bonds2

About 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid

2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid (PubChem CID 121470847) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid
PubChem CID121470847
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N)c1C1=CC(=O)CCC1
InChIInChI=1S/C14H15NO3/c1-8-5-6-11(14(17)18)13(15)12(8)9-3-2-4-10(16)7-9/h5-7H,2-4,15H2,1H3,(H,17,18)
InChIKeyMIESKURWKZHZNC-UHFFFAOYSA-N
XLogP2.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 16475
CID 16475
CID 22244
CID 22244
CID 75316
CID 75316
CID 2136
CID 2136
CID 75568
CID 75568
CID 78101
CID 78101
CID 80444
CID 80444
CID 259834
CID 259834
CID 76255
CID 76255
CID 79490
CID 79490
CID 67869
CID 67869
CID 6701
CID 6701

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid (CID 121470847) is 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid is Cc1ccc(C(=O)O)c(N)c1C1=CC(=O)CCC1.
What is the InChIKey of 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid?
The InChIKey is MIESKURWKZHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8-5-6-11(14(17)18)13(15)12(8)9-3-2-4-10(16)7-9/h5-7H,2-4,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid?
2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-3-(3-oxocyclohexen-1-yl)benzoic acid is sourced from PubChem (CID 121470847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).