2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione

C21H15ClN2O2 — CID 12781436

IUPAC2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(/N=N/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H15ClN2O2/c22-17-12-7-13-18(14-17)23-24-19(20(25)15-8-3-1-4-9-15)21(26)16-10-5-2-6-11-16/h1-14,19H/b24-23+
InChIKeyXIQRDJHZTGEXOF-WCWDXBQESA-N
MW362.82 g/mol
LogP5.56
Rot. Bonds6

About 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione

2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 12781436) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione
PubChem CID12781436
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(/N=N/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H15ClN2O2/c22-17-12-7-13-18(14-17)23-24-19(20(25)15-8-3-1-4-9-15)21(26)16-10-5-2-6-11-16/h1-14,19H/b24-23+
InChIKeyXIQRDJHZTGEXOF-WCWDXBQESA-N
XLogP5.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione
CID 123487664
benzoic acid;3-chlorobenzoic acid
CID 162034638
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
3-phenyldiazenylbenzoic acid
CID 555783
N-(3-chlorophenyl)iminobenzenesulfonamide
CID 12884558
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide
CID 123493861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione (CID 12781436) is 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(/N=N/c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is XIQRDJHZTGEXOF-WCWDXBQESA-N. The full InChI is InChI=1S/C21H15ClN2O2/c22-17-12-7-13-18(14-17)23-24-19(20(25)15-8-3-1-4-9-15)21(26)16-10-5-2-6-11-16/h1-14,19H/b24-23+.
What are the key properties of 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione?
2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 362.82 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 12781436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).