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

C15H19NO5 — CID 114343415

IUPAC2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C15H19NO5/c17-12-8-4-6-10(13(12)18)14(19)16-11-7-3-1-2-5-9(11)15(20)21/h4,6,8-9,11,17-18H,1-3,5,7H2,(H,16,19)(H,20,21)
InChIKeyWLHYLGIHSYFFKK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.86
Rot. Bonds3

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

2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 114343415) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID114343415
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1cccc(O)c1O
InChIInChI=1S/C15H19NO5/c17-12-8-4-6-10(13(12)18)14(19)16-11-7-3-1-2-5-9(11)15(20)21/h4,6,8-9,11,17-18H,1-3,5,7H2,(H,16,19)(H,20,21)
InChIKeyWLHYLGIHSYFFKK-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

2-[(3-hydroxy-2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82809247
N-(2-chlorocyclohexyl)-2,3-dihydroxybenzamide
CID 114345275
2-[(2-chloro-3-methylbenzoyl)amino]cyclooctane-1-carboxylic acid
CID 120532932
2-[(2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813949
2-[(2,3-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813494
2-[(2-hydroxy-5-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107731367
2,3-dihydroxy-N-(2-methoxycyclopentyl)benzamide
CID 114344265
2-[(2-ethoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64814568
2-[(2-bromo-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106703293
3-hydroxy-2-methyl-N-(2-methylcycloheptyl)benzamide
CID 82829354
2,3-dihydroxy-N-(4-hydroxycyclohexyl)benzamide
CID 104966719
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid (CID 114343415) is 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1CCCCCC1C(=O)O)c1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is WLHYLGIHSYFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-12-8-4-6-10(13(12)18)14(19)16-11-7-3-1-2-5-9(11)15(20)21/h4,6,8-9,11,17-18H,1-3,5,7H2,(H,16,19)(H,20,21).
What are the key properties of 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid?
2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-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 2-[(2,3-dihydroxybenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114343415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).