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

4-chloro-5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
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CID 110337470
4-chloro-2-phenyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
CID 110512565
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
4-chloro-2-phenyl-5-[(2Z)-2-propylidenehydrazinyl]pyridazin-3-one
CID 6054872
4-chloro-2-phenyl-5-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]pyridazin-3-one
CID 112538310
4-chloro-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339399
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
4-chloro-5-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 45135345
4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136733177
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
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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).