(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile

C10H9N4O+ — CID 135909066

IUPAC(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
SMILESC[n+]1c(/C(C#N)=N/O)[nH]c2ccccc21
InChIInChI=1S/C10H8N4O/c1-14-9-5-3-2-4-7(9)12-10(14)8(6-11)13-15/h2-5H,1H3,(H,12,15)/p+1
InChIKeySYDOQADCPKUTDG-UHFFFAOYSA-O
MW201.21 g/mol
LogP0.69
Rot. Bonds1

About (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile

(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile (PubChem CID 135909066) has the molecular formula C10H9N4O+ and a molecular weight of 201.21 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
PubChem CID135909066
Molecular FormulaC10H9N4O+
Molecular Weight201.21 g/mol
Exact Mass201.08
IUPAC Name(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
SMILESC[n+]1c(/C(C#N)=N/O)[nH]c2ccccc21
InChIInChI=1S/C10H8N4O/c1-14-9-5-3-2-4-7(9)12-10(14)8(6-11)13-15/h2-5H,1H3,(H,12,15)/p+1
InChIKeySYDOQADCPKUTDG-UHFFFAOYSA-O
XLogP0.69
TPSA76.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 50.69
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
CID 135870652
N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
CID 154473891
methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
CID 2322704
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
(2E)-2-hydroxyimino-2-(2-phenylphenyl)acetonitrile
CID 134092476
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
CID 137304171
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 3569371
(2E)-2-hydroxyimino-2-(2-phenoxyphenyl)acetonitrile
CID 10933544
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile?
The IUPAC name of (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile (CID 135909066) is (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile.
What is the SMILES notation for (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile?
The canonical SMILES for (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile is C[n+]1c(/C(C#N)=N/O)[nH]c2ccccc21.
What is the InChIKey of (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile?
The InChIKey is SYDOQADCPKUTDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8N4O/c1-14-9-5-3-2-4-7(9)12-10(14)8(6-11)13-15/h2-5H,1H3,(H,12,15)/p+1.
What are the key properties of (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile?
(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile has a molecular weight of 201.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile is sourced from PubChem (CID 135909066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).