2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione

C16H13ClN2O2 — CID 19448

IUPAC2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13ClN2O2/c1-11(20)15(16(21)12-5-3-2-4-6-12)19-18-14-9-7-13(17)8-10-14/h2-10,15H,1H3/b19-18+
InChIKeyQQQRUZYKCKHIGX-VHEBQXMUSA-N
MW300.75 g/mol
LogP4.26
Rot. Bonds5

About 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione

2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione (PubChem CID 19448) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
PubChem CID19448
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13ClN2O2/c1-11(20)15(16(21)12-5-3-2-4-6-12)19-18-14-9-7-13(17)8-10-14/h2-10,15H,1H3/b19-18+
InChIKeyQQQRUZYKCKHIGX-VHEBQXMUSA-N
XLogP4.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.26
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-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione
CID 12781436
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
2-chloro-2-[(4-chlorophenyl)diazenyl]acetic acid
CID 90775888
1-(4-chlorophenyl)-2,2-dihydroxyethanone;1-phenylethanone
CID 174917583
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione
CID 54206736
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
butane-2,3-dione;chlorobenzene
CID 157270090
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione (CID 19448) is 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione is CC(=O)C(/N=N/c1ccc(Cl)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione?
The InChIKey is QQQRUZYKCKHIGX-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-11(20)15(16(21)12-5-3-2-4-6-12)19-18-14-9-7-13(17)8-10-14/h2-10,15H,1H3/b19-18+.
What are the key properties of 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione?
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione has a molecular weight of 300.75 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 19448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).