1-(4-methyl-3-nitrophenyl)propan-1-one

C10H11NO3 — CID 23244249

IUPAC1-(4-methyl-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3/c1-3-10(12)8-5-4-7(2)9(6-8)11(13)14/h4-6H,3H2,1-2H3
InChIKeyKNOXGRDXNIBXMD-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)propan-1-one

1-(4-methyl-3-nitrophenyl)propan-1-one (PubChem CID 23244249) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)propan-1-one
PubChem CID23244249
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-(4-methyl-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3/c1-3-10(12)8-5-4-7(2)9(6-8)11(13)14/h4-6H,3H2,1-2H3
InChIKeyKNOXGRDXNIBXMD-UHFFFAOYSA-N
XLogP2.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.50
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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Related Compounds

1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094
ethane;4-methyl-3-nitrobenzamide
CID 143806264
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 3110598
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
CID 43321492
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)propan-1-one (CID 23244249) is 1-(4-methyl-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)propan-1-one is CCC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)propan-1-one?
The InChIKey is KNOXGRDXNIBXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-3-10(12)8-5-4-7(2)9(6-8)11(13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)propan-1-one?
1-(4-methyl-3-nitrophenyl)propan-1-one has a molecular weight of 193.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 23244249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).