(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine

C5H7N3O — CID 17019781

IUPAC(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine
SMILESCn1cncc1/C=N/O
InChIInChI=1S/C5H7N3O/c1-8-4-6-2-5(8)3-7-9/h2-4,9H,1H3/b7-3+
InChIKeyQQRRNIGCGJGYHL-XVNBXDOJSA-N
MW125.13 g/mol
LogP0.23
Rot. Bonds1

About (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine

(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine (PubChem CID 17019781) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine
PubChem CID17019781
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine
SMILESCn1cncc1/C=N/O
InChIInChI=1S/C5H7N3O/c1-8-4-6-2-5(8)3-7-9/h2-4,9H,1H3/b7-3+
InChIKeyQQRRNIGCGJGYHL-XVNBXDOJSA-N
XLogP0.23
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.23
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-[(3-methylimidazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine (CID 17019781) is (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine is Cn1cncc1/C=N/O.
What is the InChIKey of (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine?
The InChIKey is QQRRNIGCGJGYHL-XVNBXDOJSA-N. The full InChI is InChI=1S/C5H7N3O/c1-8-4-6-2-5(8)3-7-9/h2-4,9H,1H3/b7-3+.
What are the key properties of (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine has a molecular weight of 125.13 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-methylimidazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 17019781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).