3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol

C13H13ClN4O — CID 134576600

IUPAC3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol
SMILESC/C(=N\c1cccc(O)c1)c1c(C)nnc(Cl)c1N
InChIInChI=1S/C13H13ClN4O/c1-7(16-9-4-3-5-10(19)6-9)11-8(2)17-18-13(14)12(11)15/h3-6,19H,1-2H3,(H2,15,17)/b16-7+
InChIKeySHACKTPRSXKEMD-FRKPEAEDSA-N
MW276.73 g/mol
LogP2.87
Rot. Bonds2

About 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol

3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol (PubChem CID 134576600) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol.

Molecular Properties

Compound Name3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol
PubChem CID134576600
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol
SMILESC/C(=N\c1cccc(O)c1)c1c(C)nnc(Cl)c1N
InChIInChI=1S/C13H13ClN4O/c1-7(16-9-4-3-5-10(19)6-9)11-8(2)17-18-13(14)12(11)15/h3-6,19H,1-2H3,(H2,15,17)/b16-7+
InChIKeySHACKTPRSXKEMD-FRKPEAEDSA-N
XLogP2.87
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol?
The IUPAC name of 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol (CID 134576600) is 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol.
What is the SMILES notation for 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol?
The canonical SMILES for 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol is C/C(=N\c1cccc(O)c1)c1c(C)nnc(Cl)c1N.
What is the InChIKey of 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol?
The InChIKey is SHACKTPRSXKEMD-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-7(16-9-4-3-5-10(19)6-9)11-8(2)17-18-13(14)12(11)15/h3-6,19H,1-2H3,(H2,15,17)/b16-7+.
What are the key properties of 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol?
3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol has a molecular weight of 276.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-amino-6-chloro-3-methylpyridazin-4-yl)ethylideneamino]phenol is sourced from PubChem (CID 134576600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).