3-(2-nonylbenzimidazol-1-yl)propanenitrile

C19H27N3 — CID 3414189

IUPAC3-(2-nonylbenzimidazol-1-yl)propanenitrile
SMILESCCCCCCCCCc1nc2ccccc2n1CCC#N
InChIInChI=1S/C19H27N3/c1-2-3-4-5-6-7-8-14-19-21-17-12-9-10-13-18(17)22(19)16-11-15-20/h9-10,12-13H,2-8,11,14,16H2,1H3
InChIKeyTXJVCFHSAQRMKV-UHFFFAOYSA-N
MW297.45 g/mol
LogP5.24
Rot. Bonds10

About 3-(2-nonylbenzimidazol-1-yl)propanenitrile

3-(2-nonylbenzimidazol-1-yl)propanenitrile (PubChem CID 3414189) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-(2-nonylbenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-nonylbenzimidazol-1-yl)propanenitrile
PubChem CID3414189
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name3-(2-nonylbenzimidazol-1-yl)propanenitrile
SMILESCCCCCCCCCc1nc2ccccc2n1CCC#N
InChIInChI=1S/C19H27N3/c1-2-3-4-5-6-7-8-14-19-21-17-12-9-10-13-18(17)22(19)16-11-15-20/h9-10,12-13H,2-8,11,14,16H2,1H3
InChIKeyTXJVCFHSAQRMKV-UHFFFAOYSA-N
XLogP5.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
1-ethyl-2-pentylbenzimidazole
CID 3463966
10-(1-butylbenzimidazol-2-yl)decan-1-amine
CID 92629122
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
6-[2-(2-pentylbenzimidazol-1-yl)ethyl]indolo[3,2-b]quinoxaline
CID 4634591
N-[5-(1-pentylbenzimidazol-2-yl)pentyl]propanamide
CID 16987982
1-pent-4-ynyl-2-propylbenzimidazole
CID 113374435
N-methyl-4-(1-propylbenzimidazol-2-yl)butan-1-amine
CID 79750802
N-[3-(1-heptylbenzimidazol-2-yl)propyl]acetamide
CID 16980528

Frequently Asked Questions

What is the IUPAC name of 3-(2-nonylbenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-nonylbenzimidazol-1-yl)propanenitrile (CID 3414189) is 3-(2-nonylbenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-nonylbenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-nonylbenzimidazol-1-yl)propanenitrile is CCCCCCCCCc1nc2ccccc2n1CCC#N.
What is the InChIKey of 3-(2-nonylbenzimidazol-1-yl)propanenitrile?
The InChIKey is TXJVCFHSAQRMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-2-3-4-5-6-7-8-14-19-21-17-12-9-10-13-18(17)22(19)16-11-15-20/h9-10,12-13H,2-8,11,14,16H2,1H3.
What are the key properties of 3-(2-nonylbenzimidazol-1-yl)propanenitrile?
3-(2-nonylbenzimidazol-1-yl)propanenitrile has a molecular weight of 297.45 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nonylbenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 3414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).