(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile

C9H7N4O+ — CID 135870652

IUPAC(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
SMILESN#C/C(=N\O)c1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C9H6N4O/c10-5-8(13-14)9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,(H,11,12)/p+1/b13-8+
InChIKeyISXHVGIAEHZKKT-MDWZMJQESA-O
MW187.18 g/mol
LogP0.68
Rot. Bonds1

About (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile

(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile (PubChem CID 135870652) has the molecular formula C9H7N4O+ and a molecular weight of 187.18 g/mol. Its IUPAC name is (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile.

Molecular Properties

Compound Name(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
PubChem CID135870652
Molecular FormulaC9H7N4O+
Molecular Weight187.18 g/mol
Exact Mass187.06
IUPAC Name(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
SMILESN#C/C(=N\O)c1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C9H6N4O/c10-5-8(13-14)9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,(H,11,12)/p+1/b13-8+
InChIKeyISXHVGIAEHZKKT-MDWZMJQESA-O
XLogP0.68
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
CID 135909066
(2E)-2-hydroxyimino-2-(2-phenylphenyl)acetonitrile
CID 134092476
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
1H-benzimidazol-3-ium-2-ylmethanol bromide
CID 146026346
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
N,N-diethyl-1H-benzimidazol-3-ium-2-amine
CID 2307465
(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
CID 137304171
2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
CID 139146124
1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride
CID 44666654
(2E)-2-hydroxyimino-2-(2-phenoxyphenyl)acetonitrile
CID 10933544
diphenyldiazene;oxalonitrile
CID 174439181

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile?
The IUPAC name of (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile (CID 135870652) is (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile.
What is the SMILES notation for (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile?
The canonical SMILES for (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile is N#C/C(=N\O)c1[nH]c2ccccc2[nH+]1.
What is the InChIKey of (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile?
The InChIKey is ISXHVGIAEHZKKT-MDWZMJQESA-O. The full InChI is InChI=1S/C9H6N4O/c10-5-8(13-14)9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,(H,11,12)/p+1/b13-8+.
What are the key properties of (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile?
(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile has a molecular weight of 187.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile is sourced from PubChem (CID 135870652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).