3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide

C13H16N4O — CID 174781371

IUPAC3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide
SMILESCN(C)C=O.N#CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H9N3.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2,(H,12,13);3H,1-2H3
InChIKeyBKTWLEZUXMEHSR-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.72
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide

3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide (PubChem CID 174781371) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide
PubChem CID174781371
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide
SMILESCN(C)C=O.N#CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C10H9N3.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2,(H,12,13);3H,1-2H3
InChIKeyBKTWLEZUXMEHSR-UHFFFAOYSA-N
XLogP1.72
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-docosyl-1H-benzimidazole
CID 141189761
N-[2-(1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 82336831
N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-3-phenylpropan-1-amine
CID 24731956
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
2-amino-5-(1H-benzimidazol-2-yl)pentanenitrile
CID 150592787
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
N-(1H-benzimidazol-2-ylmethyl)-2-cyano-N-methylbenzenesulfonamide
CID 35385409

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide (CID 174781371) is 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide is CN(C)C=O.N#CCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide?
The InChIKey is BKTWLEZUXMEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2,(H,12,13);3H,1-2H3.
What are the key properties of 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide?
3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide has a molecular weight of 244.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide is sourced from PubChem (CID 174781371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).