N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine

C12H12ClN3O — CID 173486819

IUPACN-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine
SMILESC#CCC(/C(C=NO)=N/C)c1ccc(Cl)nc1
InChIInChI=1S/C12H12ClN3O/c1-3-4-10(11(14-2)8-16-17)9-5-6-12(13)15-7-9/h1,5-8,10,17H,4H2,2H3/b14-11+,16-8?
InChIKeyYRORKFCBAZFDMP-AUYUSDRCSA-N
MW249.70 g/mol
LogP2.37
Rot. Bonds4

About N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine

N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine (PubChem CID 173486819) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine
PubChem CID173486819
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine
SMILESC#CCC(/C(C=NO)=N/C)c1ccc(Cl)nc1
InChIInChI=1S/C12H12ClN3O/c1-3-4-10(11(14-2)8-16-17)9-5-6-12(13)15-7-9/h1,5-8,10,17H,4H2,2H3/b14-11+,16-8?
InChIKeyYRORKFCBAZFDMP-AUYUSDRCSA-N
XLogP2.37
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine?
The IUPAC name of N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine (CID 173486819) is N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine.
What is the SMILES notation for N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine?
The canonical SMILES for N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine is C#CCC(/C(C=NO)=N/C)c1ccc(Cl)nc1.
What is the InChIKey of N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine?
The InChIKey is YRORKFCBAZFDMP-AUYUSDRCSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-3-4-10(11(14-2)8-16-17)9-5-6-12(13)15-7-9/h1,5-8,10,17H,4H2,2H3/b14-11+,16-8?.
What are the key properties of N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine?
N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine has a molecular weight of 249.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-3-pyridinyl)-2-methyliminohex-5-ynylidene]hydroxylamine is sourced from PubChem (CID 173486819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).