3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H13N2O3- — CID 85456024

IUPAC3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1nccn1C(=O)C1C2C=CC(C2)C1C(=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-7-14-4-5-15(7)12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-5,8-11H,6H2,1H3,(H,17,18)/p-1
InChIKeyHNSBDJBHKVHXOA-UHFFFAOYSA-M
MW245.26 g/mol
LogP0.02
Rot. Bonds2

About 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 85456024) has the molecular formula C13H13N2O3- and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID85456024
Molecular FormulaC13H13N2O3-
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1nccn1C(=O)C1C2C=CC(C2)C1C(=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-7-14-4-5-15(7)12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-5,8-11H,6H2,1H3,(H,17,18)/p-1
InChIKeyHNSBDJBHKVHXOA-UHFFFAOYSA-M
XLogP0.02
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
3-(3-Imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73131347
(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
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7000707
(1R,2S,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7000708
(1R,2R,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7066692
(1R,2R,3S,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7066693
(1R,2S,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870179
(1R,2S,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870180
(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390244
(1R,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390245

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 85456024) is 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1nccn1C(=O)C1C2C=CC(C2)C1C(=O)[O-].
What is the InChIKey of 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HNSBDJBHKVHXOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O3/c1-7-14-4-5-15(7)12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-5,8-11H,6H2,1H3,(H,17,18)/p-1.
What are the key properties of 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 245.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 85456024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).