1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione

C16H13NO4 — CID 43138906

IUPAC1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-11-7-8-13(9-14(11)17(20)21)16(19)10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyWGBLLDJIRZFRAE-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione

1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione (PubChem CID 43138906) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
PubChem CID43138906
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO4/c1-11-7-8-13(9-14(11)17(20)21)16(19)10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyWGBLLDJIRZFRAE-UHFFFAOYSA-N
XLogP3.36
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
(E)-[(4-methyl-3-nitrophenyl)-phenylmethylidene]hydrazine
CID 10106404
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
CID 43321492
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione (CID 43138906) is 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione?
The InChIKey is WGBLLDJIRZFRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-11-7-8-13(9-14(11)17(20)21)16(19)10-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione?
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione has a molecular weight of 283.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 43138906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).