6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H20N2O5 — CID 4744758

IUPAC6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2ccccc2O)C(C(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-9-7-12(13(17(23)24)8-10(9)2)16(22)19-18-15(21)11-5-3-4-6-14(11)20/h3-6,12-13,20H,7-8H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyIMYVRAUNMDSWDR-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.60
Rot. Bonds3

About 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4744758) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID4744758
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2ccccc2O)C(C(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-9-7-12(13(17(23)24)8-10(9)2)16(22)19-18-15(21)11-5-3-4-6-14(11)20/h3-6,12-13,20H,7-8H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyIMYVRAUNMDSWDR-UHFFFAOYSA-N
XLogP1.60
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 4744758) is 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2O)C(C(=O)O)C1.
What is the InChIKey of 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IMYVRAUNMDSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9-7-12(13(17(23)24)8-10(9)2)16(22)19-18-15(21)11-5-3-4-6-14(11)20/h3-6,12-13,20H,7-8H2,1-2H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-hydroxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4744758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).