(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride

C6H8ClN3O — CID 172906715

IUPAC(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride
SMILESCc1nccc(/C=N/O)n1.Cl
InChIInChI=1S/C6H7N3O.ClH/c1-5-7-3-2-6(9-5)4-8-10;/h2-4,10H,1H3;1H/b8-4+;
InChIKeyNJBACLWWKQAXOV-ZFXMFRGYSA-N
MW173.60 g/mol
LogP1.01
Rot. Bonds1

About (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride

(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride (PubChem CID 172906715) has the molecular formula C6H8ClN3O and a molecular weight of 173.60 g/mol. Its IUPAC name is (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride
PubChem CID172906715
Molecular FormulaC6H8ClN3O
Molecular Weight173.60 g/mol
Exact Mass173.04
IUPAC Name(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride
SMILESCc1nccc(/C=N/O)n1.Cl
InChIInChI=1S/C6H7N3O.ClH/c1-5-7-3-2-6(9-5)4-8-10;/h2-4,10H,1H3;1H/b8-4+;
InChIKeyNJBACLWWKQAXOV-ZFXMFRGYSA-N
XLogP1.01
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.01
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-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride?
The IUPAC name of (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride (CID 172906715) is (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride.
What is the SMILES notation for (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride?
The canonical SMILES for (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride is Cc1nccc(/C=N/O)n1.Cl.
What is the InChIKey of (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride?
The InChIKey is NJBACLWWKQAXOV-ZFXMFRGYSA-N. The full InChI is InChI=1S/C6H7N3O.ClH/c1-5-7-3-2-6(9-5)4-8-10;/h2-4,10H,1H3;1H/b8-4+;.
What are the key properties of (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride?
(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride has a molecular weight of 173.60 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 172906715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).