6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H17N3O3 — CID 63293974

IUPAC6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ccnc1CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-16-7-6-14-11(16)8-15-12(17)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyPWPJORRCNMVTHE-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.70
Rot. Bonds4

About 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 63293974) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID63293974
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ccnc1CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-16-7-6-14-11(16)8-15-12(17)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyPWPJORRCNMVTHE-UHFFFAOYSA-N
XLogP0.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933059
2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid
CID 46230735
N-(1-imidazol-1-ylpropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 51079756
6-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 3525145
3-(3-Imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73131347
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
CID 21266148
[6-(methylcarbamoyl)cyclohex-3-en-1-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
CID 59932349
3-(3-Imidazol-1-ylpropylcarbamoyl)-2,5,5-trimethylhexanoic acid
CID 168085127
(1R,2S,3S,4S)-3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1497146
3-[(2-methyl-1H-imidazol-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3826090
3-[N-(3-imidazolylpropyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 6464377
6-[(2-Pyrazinylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 6465237

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 63293974) is 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1ccnc1CNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PWPJORRCNMVTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16-7-6-14-11(16)8-15-12(17)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 63293974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).