(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine

C9H9N3O — CID 135531459

IUPAC(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
SMILESCn1c(/C=N/O)nc2ccccc21
InChIInChI=1S/C9H9N3O/c1-12-8-5-3-2-4-7(8)11-9(12)6-10-13/h2-6,13H,1H3/b10-6+
InChIKeySTCMGNHRWNCRBV-UXBLZVDNSA-N
MW175.19 g/mol
LogP1.38
Rot. Bonds1

About (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine

(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine (PubChem CID 135531459) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
PubChem CID135531459
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
SMILESCn1c(/C=N/O)nc2ccccc21
InChIInChI=1S/C9H9N3O/c1-12-8-5-3-2-4-7(8)11-9(12)6-10-13/h2-6,13H,1H3/b10-6+
InChIKeySTCMGNHRWNCRBV-UXBLZVDNSA-N
XLogP1.38
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine (CID 135531459) is (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine is Cn1c(/C=N/O)nc2ccccc21.
What is the InChIKey of (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine?
The InChIKey is STCMGNHRWNCRBV-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H9N3O/c1-12-8-5-3-2-4-7(8)11-9(12)6-10-13/h2-6,13H,1H3/b10-6+.
What are the key properties of (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine?
(NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine has a molecular weight of 175.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135531459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).