2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile

C9H9N3 — CID 126624996

IUPAC2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile
SMILESN#CCC1=NC2CC=CC=C2N1
InChIInChI=1S/C9H9N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-3,8H,4-5H2,(H,11,12)
InChIKeyRSNSWPMVSRXHIN-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.11
Rot. Bonds1

About 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile

2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile (PubChem CID 126624996) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile
PubChem CID126624996
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile
SMILESN#CCC1=NC2CC=CC=C2N1
InChIInChI=1S/C9H9N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-3,8H,4-5H2,(H,11,12)
InChIKeyRSNSWPMVSRXHIN-UHFFFAOYSA-N
XLogP1.11
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile (CID 126624996) is 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile is N#CCC1=NC2CC=CC=C2N1.
What is the InChIKey of 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile?
The InChIKey is RSNSWPMVSRXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-3,8H,4-5H2,(H,11,12).
What are the key properties of 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile?
2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4-dihydro-1H-benzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 126624996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).