6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18N2O4 — CID 90291426

IUPAC6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C16H18N2O4/c1-10-5-4-6-11(9-10)14(19)17-18-15(20)12-7-2-3-8-13(12)16(21)22/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyZQAALIJRBFTCHY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.42
Rot. Bonds3

About 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90291426) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90291426
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C16H18N2O4/c1-10-5-4-6-11(9-10)14(19)17-18-15(20)12-7-2-3-8-13(12)16(21)22/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyZQAALIJRBFTCHY-UHFFFAOYSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 90291426) is 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)c1.
What is the InChIKey of 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZQAALIJRBFTCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-5-4-6-11(9-10)14(19)17-18-15(20)12-7-2-3-8-13(12)16(21)22/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).