3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H17N3 — CID 729258

IUPAC3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C[C@@H]2CC=CCC2)nc2ccccc21
InChIInChI=1S/C17H17N3/c1-20-16-10-6-5-9-15(16)19-17(20)14(12-18)11-13-7-3-2-4-8-13/h2-3,5-6,9-11,13H,4,7-8H2,1H3/t13-/m1/s1
InChIKeyOJYZGNBYYSIUDR-CYBMUJFWSA-N
MW263.34 g/mol
LogP3.84
Rot. Bonds2

About 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 729258) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID729258
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C[C@@H]2CC=CCC2)nc2ccccc21
InChIInChI=1S/C17H17N3/c1-20-16-10-6-5-9-15(16)19-17(20)14(12-18)11-13-7-3-2-4-8-13/h2-3,5-6,9-11,13H,4,7-8H2,1H3/t13-/m1/s1
InChIKeyOJYZGNBYYSIUDR-CYBMUJFWSA-N
XLogP3.84
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 5421836
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 4963114
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18225412

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 729258) is 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=C[C@@H]2CC=CCC2)nc2ccccc21.
What is the InChIKey of 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OJYZGNBYYSIUDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3/c1-20-16-10-6-5-9-15(16)19-17(20)14(12-18)11-13-7-3-2-4-8-13/h2-3,5-6,9-11,13H,4,7-8H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 263.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).