1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole

C11H13N3O2 — CID 134854636

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1C1CC2C=CC1C2
InChIInChI=1S/C11H13N3O2/c1-7-12-6-11(14(15)16)13(7)10-5-8-2-3-9(10)4-8/h2-3,6,8-10H,4-5H2,1H3
InChIKeyHHQMTZVUKSLEIM-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole (PubChem CID 134854636) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole
PubChem CID134854636
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1C1CC2C=CC1C2
InChIInChI=1S/C11H13N3O2/c1-7-12-6-11(14(15)16)13(7)10-5-8-2-3-9(10)4-8/h2-3,6,8-10H,4-5H2,1H3
InChIKeyHHQMTZVUKSLEIM-UHFFFAOYSA-N
XLogP2.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole (CID 134854636) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole?
The InChIKey is HHQMTZVUKSLEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-12-6-11(14(15)16)13(7)10-5-8-2-3-9(10)4-8/h2-3,6,8-10H,4-5H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole has a molecular weight of 219.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-5-nitroimidazole is sourced from PubChem (CID 134854636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).