1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile

C13H13N3O — CID 66263871

IUPAC1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
SMILESC[C@H](O)c1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C13H13N3O/c1-8(17)13-15-11-6-9(7-14)2-5-12(11)16(13)10-3-4-10/h2,5-6,8,10,17H,3-4H2,1H3/t8-/m0/s1
InChIKeyACCISRUBNBDKLP-QMMMGPOBSA-N
MW227.27 g/mol
LogP2.30
Rot. Bonds2

About 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile

1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile (PubChem CID 66263871) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
PubChem CID66263871
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
SMILESC[C@H](O)c1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C13H13N3O/c1-8(17)13-15-11-6-9(7-14)2-5-12(11)16(13)10-3-4-10/h2,5-6,8,10,17H,3-4H2,1H3/t8-/m0/s1
InChIKeyACCISRUBNBDKLP-QMMMGPOBSA-N
XLogP2.30
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile (CID 66263871) is 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile is C[C@H](O)c1nc2cc(C#N)ccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile?
The InChIKey is ACCISRUBNBDKLP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8(17)13-15-11-6-9(7-14)2-5-12(11)16(13)10-3-4-10/h2,5-6,8,10,17H,3-4H2,1H3/t8-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile?
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 66263871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).