1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

C15H19NO5 — CID 114343273

IUPAC1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2cccc(O)c2O)(C(=O)O)CC1
InChIInChI=1S/C15H19NO5/c1-9-5-7-15(8-6-9,14(20)21)16-13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyHEIKHVFGGHWGJE-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.86
Rot. Bonds3

About 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 114343273) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID114343273
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2cccc(O)c2O)(C(=O)O)CC1
InChIInChI=1S/C15H19NO5/c1-9-5-7-15(8-6-9,14(20)21)16-13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyHEIKHVFGGHWGJE-UHFFFAOYSA-N
XLogP1.86
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341402
4-methyl-1-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 43341470
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341465
1-[(3-hydroxy-2-methylbenzoyl)amino]cyclopropane-1-carboxylic acid
CID 82826865
1-[(3-chloropyridine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 66462007
4-methyl-1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341398
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
1-[(2-chloro-6-fluorobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163129
1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 115297219
1-[(2-hydroxy-2-phenylacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43809184
1-[(4-methoxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341477
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 82826795

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 114343273) is 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)c2cccc(O)c2O)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HEIKHVFGGHWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-5-7-15(8-6-9,14(20)21)16-13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114343273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).