(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine

C4H4ClN3O — CID 137006997

IUPAC(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine
SMILESO/N=C/c1nc[nH]c1Cl
InChIInChI=1S/C4H4ClN3O/c5-4-3(1-8-9)6-2-7-4/h1-2,9H,(H,6,7)/b8-1+
InChIKeyXXXSRFAFAKMZBN-UNXLUWIOSA-N
MW145.55 g/mol
LogP0.87
Rot. Bonds1

About (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine

(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine (PubChem CID 137006997) has the molecular formula C4H4ClN3O and a molecular weight of 145.55 g/mol. Its IUPAC name is (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine
PubChem CID137006997
Molecular FormulaC4H4ClN3O
Molecular Weight145.55 g/mol
Exact Mass145.00
IUPAC Name(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine
SMILESO/N=C/c1nc[nH]c1Cl
InChIInChI=1S/C4H4ClN3O/c5-4-3(1-8-9)6-2-7-4/h1-2,9H,(H,6,7)/b8-1+
InChIKeyXXXSRFAFAKMZBN-UNXLUWIOSA-N
XLogP0.87
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.87
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'}

Analyze (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine (CID 137006997) is (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine is O/N=C/c1nc[nH]c1Cl.
What is the InChIKey of (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine?
The InChIKey is XXXSRFAFAKMZBN-UNXLUWIOSA-N. The full InChI is InChI=1S/C4H4ClN3O/c5-4-3(1-8-9)6-2-7-4/h1-2,9H,(H,6,7)/b8-1+.
What are the key properties of (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine has a molecular weight of 145.55 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 137006997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).