1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one

C12H13ClN2O — CID 59075602

IUPAC1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C/C=C\CCl)c2ccccc21
InChIInChI=1S/C12H13ClN2O/c1-14-10-6-2-3-7-11(10)15(12(14)16)9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-
InChIKeyWVXHFEXXPCVLEV-PLNGDYQASA-N
MW236.70 g/mol
LogP2.13
Rot. Bonds3

About 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one

1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one (PubChem CID 59075602) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one
PubChem CID59075602
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C/C=C\CCl)c2ccccc21
InChIInChI=1S/C12H13ClN2O/c1-14-10-6-2-3-7-11(10)15(12(14)16)9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-
InChIKeyWVXHFEXXPCVLEV-PLNGDYQASA-N
XLogP2.13
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one (CID 59075602) is 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C/C=C\CCl)c2ccccc21.
What is the InChIKey of 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one?
The InChIKey is WVXHFEXXPCVLEV-PLNGDYQASA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-14-10-6-2-3-7-11(10)15(12(14)16)9-5-4-8-13/h2-7H,8-9H2,1H3/b5-4-.
What are the key properties of 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one?
1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one has a molecular weight of 236.70 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 59075602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).