CID 72701644

C16H12ClN4O — CID 72701644

IUPAC—
SMILESO=c1c(Cl)c(N/N=C/[C]2[CH][CH][CH][CH]2)cnn1-c1ccccc1
InChIInChI=1S/C16H12ClN4O/c17-15-14(20-18-10-12-6-4-5-7-12)11-19-21(16(15)22)13-8-2-1-3-9-13/h1-11,20H/b18-10+
InChIKeyKRWQIMNPEPGKEH-VCHYOVAHSA-N
MW311.75 g/mol
LogP2.69
Rot. Bonds4

About CID 72701644

CID 72701644 (PubChem CID 72701644) has the molecular formula C16H12ClN4O and a molecular weight of 311.75 g/mol.

Molecular Properties

Compound NameCID 72701644
PubChem CID72701644
Molecular FormulaC16H12ClN4O
Molecular Weight311.75 g/mol
Exact Mass311.07
IUPAC Name—
SMILESO=c1c(Cl)c(N/N=C/[C]2[CH][CH][CH][CH]2)cnn1-c1ccccc1
InChIInChI=1S/C16H12ClN4O/c17-15-14(20-18-10-12-6-4-5-7-12)11-19-21(16(15)22)13-8-2-1-3-9-13/h1-11,20H/b18-10+
InChIKeyKRWQIMNPEPGKEH-VCHYOVAHSA-N
XLogP2.69
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chloridazon
CID 15546
4,5-Dichloro-2-phenyl-3(2H)-pyridazinone
CID 72813
4,5-Dichloro-2-(3-methylphenyl)pyridazin-3-one
CID 779573
Desmethylnorflurazon
CID 589268
4-Chloro-5-(methylamino)-2-phenyl-3(2H)-pyridazinone
CID 74335
5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
CID 163249386
4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
CID 164621108
Bptf-IN-BZ1
CID 162640908
2H-Pyridazin-3-one, 4-chloro-5-cyclopropylamino-2-phenyl-
CID 962629
4-chloro-5-(dimethylamino)-2-phenyl-3(2H)-pyridazinone
CID 77298
5-(Butylamino)-4-chloro-2-phenylpyridazin-3-one
CID 2223519
4-Chlorobenzaldehyde (5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)hydrazone
CID 9582686

Frequently Asked Questions

What is the IUPAC name of CID 72701644?
The IUPAC name of CID 72701644 (CID 72701644) is not available.
What is the SMILES notation for CID 72701644?
The canonical SMILES for CID 72701644 is O=c1c(Cl)c(N/N=C/[C]2[CH][CH][CH][CH]2)cnn1-c1ccccc1.
What is the InChIKey of CID 72701644?
The InChIKey is KRWQIMNPEPGKEH-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12ClN4O/c17-15-14(20-18-10-12-6-4-5-7-12)11-19-21(16(15)22)13-8-2-1-3-9-13/h1-11,20H/b18-10+.
What are the key properties of CID 72701644?
CID 72701644 has a molecular weight of 311.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72701644 is sourced from PubChem (CID 72701644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).