3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one

C16H14ClNO3 — CID 118709480

IUPAC3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one
SMILESO=C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-8-6-13(7-9-14)15(11-18(20)21)16(19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyJDULBRWRQIRSJU-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.51
Rot. Bonds6

About 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one

3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one (PubChem CID 118709480) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one
PubChem CID118709480
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one
SMILESO=C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-8-6-13(7-9-14)15(11-18(20)21)16(19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
InChIKeyJDULBRWRQIRSJU-UHFFFAOYSA-N
XLogP3.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one (CID 118709480) is 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one is O=C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one?
The InChIKey is JDULBRWRQIRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-14-8-6-13(7-9-14)15(11-18(20)21)16(19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2.
What are the key properties of 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one?
3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one has a molecular weight of 303.75 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-nitro-1-phenylbutan-2-one is sourced from PubChem (CID 118709480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).