1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone

C13H14N2O — CID 70403788

IUPAC1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone
SMILESC=CCC1(C(=O)c2ncc[nH]2)C=CC=CC1
InChIInChI=1S/C13H14N2O/c1-2-6-13(7-4-3-5-8-13)11(16)12-14-9-10-15-12/h2-5,7,9-10H,1,6,8H2,(H,14,15)
InChIKeySFKDLHIBDQAUMV-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.67
Rot. Bonds4

About 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone

1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 70403788) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Name1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID70403788
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone
SMILESC=CCC1(C(=O)c2ncc[nH]2)C=CC=CC1
InChIInChI=1S/C13H14N2O/c1-2-6-13(7-4-3-5-8-13)11(16)12-14-9-10-15-12/h2-5,7,9-10H,1,6,8H2,(H,14,15)
InChIKeySFKDLHIBDQAUMV-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone (CID 70403788) is 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone is C=CCC1(C(=O)c2ncc[nH]2)C=CC=CC1.
What is the InChIKey of 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is SFKDLHIBDQAUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-6-13(7-4-3-5-8-13)11(16)12-14-9-10-15-12/h2-5,7,9-10H,1,6,8H2,(H,14,15).
What are the key properties of 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone?
1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 214.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 70403788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).