1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one

C13H15NO4 — CID 81155288

IUPAC1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
SMILESCOc1cc(CCC(=O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-18-12-7-9(6-11(8-12)14(16)17)2-5-13(15)10-3-4-10/h6-8,10H,2-5H2,1H3
InChIKeyCARJWYBXLKVLMR-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.52
Rot. Bonds6

About 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one

1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one (PubChem CID 81155288) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
PubChem CID81155288
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
SMILESCOc1cc(CCC(=O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-18-12-7-9(6-11(8-12)14(16)17)2-5-13(15)10-3-4-10/h6-8,10H,2-5H2,1H3
InChIKeyCARJWYBXLKVLMR-UHFFFAOYSA-N
XLogP2.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-(3-fluoro-5-nitrophenyl)propan-1-one
CID 113390081
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
1-cyclopropyl-3-(3,5-dimethylphenyl)propan-1-one
CID 24726531
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one?
The IUPAC name of 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one (CID 81155288) is 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one?
The canonical SMILES for 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one is COc1cc(CCC(=O)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one?
The InChIKey is CARJWYBXLKVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-12-7-9(6-11(8-12)14(16)17)2-5-13(15)10-3-4-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one?
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 81155288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).