2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

C14H10N6O — CID 168607058

IUPAC2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCn1c(CO)nc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C14H10N6O/c1-20-13-3-2-10(4-11(13)19-14(20)8-21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,8H2,1H3
InChIKeyJAXXHFFFDLCIBA-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.30
Rot. Bonds3

About 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607058) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607058
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCn1c(CO)nc2cc(NC(C#N)=C(C#N)C#N)ccc21
InChIInChI=1S/C14H10N6O/c1-20-13-3-2-10(4-11(13)19-14(20)8-21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,8H2,1H3
InChIKeyJAXXHFFFDLCIBA-UHFFFAOYSA-N
XLogP1.30
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]formamide
CID 168650786
2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608762
2-cyano-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 115172919
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311
(5-azido-1-methylbenzimidazol-2-yl)methanol
CID 152615576
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]benzamide
CID 46328940
N-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-4,6-dimethyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 124842257
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
CID 168608931
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
N-[1-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 17218678
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168607058) is 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is Cn1c(CO)nc2cc(NC(C#N)=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is JAXXHFFFDLCIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c1-20-13-3-2-10(4-11(13)19-14(20)8-21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,8H2,1H3.
What are the key properties of 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 278.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).