2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol

C12H11ClN4O — CID 135436106

IUPAC2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1ccc(Cl)nn1)c1ccccc1O
InChIInChI=1S/C12H11ClN4O/c1-8(9-4-2-3-5-10(9)18)14-16-12-7-6-11(13)15-17-12/h2-7,18H,1H3,(H,16,17)
InChIKeyNUXKXQORMGPFOR-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.67
Rot. Bonds3

About 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol

2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 135436106) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID135436106
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1ccc(Cl)nn1)c1ccccc1O
InChIInChI=1S/C12H11ClN4O/c1-8(9-4-2-3-5-10(9)18)14-16-12-7-6-11(13)15-17-12/h2-7,18H,1H3,(H,16,17)
InChIKeyNUXKXQORMGPFOR-UHFFFAOYSA-N
XLogP2.67
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol (CID 135436106) is 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol is CC(=NNc1ccc(Cl)nn1)c1ccccc1O.
What is the InChIKey of 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is NUXKXQORMGPFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c1-8(9-4-2-3-5-10(9)18)14-16-12-7-6-11(13)15-17-12/h2-7,18H,1H3,(H,16,17).
What are the key properties of 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol?
2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 262.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(6-chloropyridazin-3-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135436106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).