(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride

C10H12ClN3O — CID 135568364

IUPAC(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
SMILESCn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C10H11N3O.ClH/c1-12-8-5-3-4-6-9(8)13(2)10(12)7-11-14;/h3-7H,1-2H3;1H
InChIKeyLNNRTJSIPNUGCA-UHFFFAOYSA-N
MW225.68 g/mol
LogP-2.19
Rot. Bonds1

About (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride

(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride (PubChem CID 135568364) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
PubChem CID135568364
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
SMILESCn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C10H11N3O.ClH/c1-12-8-5-3-4-6-9(8)13(2)10(12)7-11-14;/h3-7H,1-2H3;1H
InChIKeyLNNRTJSIPNUGCA-UHFFFAOYSA-N
XLogP-2.19
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride (CID 135568364) is (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride is Cn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride?
The InChIKey is LNNRTJSIPNUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.ClH/c1-12-8-5-3-4-6-9(8)13(2)10(12)7-11-14;/h3-7H,1-2H3;1H.
What are the key properties of (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride?
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride has a molecular weight of 225.68 g/mol, XLogP of -2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride is sourced from PubChem (CID 135568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).