2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate

C15H18ClN3O3 — CID 89117789

IUPAC2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCn1c(=O)n(C/C=C\CCl)c2ccccc21
InChIInChI=1S/C15H18ClN3O3/c1-17-14(20)22-11-10-19-13-7-3-2-6-12(13)18(15(19)21)9-5-4-8-16/h2-7H,8-11H2,1H3,(H,17,20)/b5-4-
InChIKeyOQCWDARHWYJRAB-PLNGDYQASA-N
MW323.78 g/mol
LogP1.95
Rot. Bonds6

About 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate

2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate (PubChem CID 89117789) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate
PubChem CID89117789
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCn1c(=O)n(C/C=C\CCl)c2ccccc21
InChIInChI=1S/C15H18ClN3O3/c1-17-14(20)22-11-10-19-13-7-3-2-6-12(13)18(15(19)21)9-5-4-8-16/h2-7H,8-11H2,1H3,(H,17,20)/b5-4-
InChIKeyOQCWDARHWYJRAB-PLNGDYQASA-N
XLogP1.95
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-4-chlorobut-2-enyl]-3-methylbenzimidazol-2-one
CID 59075602
1,3-bis[(E)-but-2-enyl]benzimidazol-2-one
CID 155329218
2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid
CID 77102171
[4-(3-benzyl-2-oxobenzimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid
CID 69318356
2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate
CID 18630877
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
2-(3-ethyl-2-oxobenzimidazol-1-yl)acetaldehyde
CID 58710654
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
CID 89491265
bis[2-(9-oxoacridin-10-yl)ethyl] (E)-but-2-enedioate
CID 146937858
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
1,3-bis(but-3-enyl)benzimidazol-2-one
CID 155329278
1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one
CID 60708777

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate?
The IUPAC name of 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate (CID 89117789) is 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate is CNC(=O)OCCn1c(=O)n(C/C=C\CCl)c2ccccc21.
What is the InChIKey of 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate?
The InChIKey is OQCWDARHWYJRAB-PLNGDYQASA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-17-14(20)22-11-10-19-13-7-3-2-6-12(13)18(15(19)21)9-5-4-8-16/h2-7H,8-11H2,1H3,(H,17,20)/b5-4-.
What are the key properties of 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate?
2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate has a molecular weight of 323.78 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-4-chlorobut-2-enyl]-2-oxobenzimidazol-1-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 89117789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).