2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile

C18H12N4O — CID 135421104

IUPAC2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile
SMILESCn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21
InChIInChI=1S/C18H12N4O/c1-22-15-9-5-2-6-11(15)16(18(22)23)12(10-19)17-20-13-7-3-4-8-14(13)21-17/h2-9,23H,1H3
InChIKeyYWTGWIGQRKWHMS-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.03
Rot. Bonds1

About 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile

2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile (PubChem CID 135421104) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile
PubChem CID135421104
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile
SMILESCn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21
InChIInChI=1S/C18H12N4O/c1-22-15-9-5-2-6-11(15)16(18(22)23)12(10-19)17-20-13-7-3-4-8-14(13)21-17/h2-9,23H,1H3
InChIKeyYWTGWIGQRKWHMS-UHFFFAOYSA-N
XLogP2.03
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile?
The IUPAC name of 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile (CID 135421104) is 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile?
The canonical SMILES for 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile is Cn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21.
What is the InChIKey of 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile?
The InChIKey is YWTGWIGQRKWHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-22-15-9-5-2-6-11(15)16(18(22)23)12(10-19)17-20-13-7-3-4-8-14(13)21-17/h2-9,23H,1H3.
What are the key properties of 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile?
2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile has a molecular weight of 300.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-2-ylidene)-2-(2-hydroxy-1-methylindol-3-yl)acetonitrile is sourced from PubChem (CID 135421104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).