1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone

C13H15NO4 — CID 106796921

IUPAC1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
SMILESCOc1cc(CC2(C(C)=O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-9(15)13(3-4-13)8-10-5-11(14(16)17)7-12(6-10)18-2/h5-7H,3-4,8H2,1-2H3
InChIKeyDATWORUUXLEZDJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.52
Rot. Bonds5

About 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone

1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone (PubChem CID 106796921) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
PubChem CID106796921
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
SMILESCOc1cc(CC2(C(C)=O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-9(15)13(3-4-13)8-10-5-11(14(16)17)7-12(6-10)18-2/h5-7H,3-4,8H2,1-2H3
InChIKeyDATWORUUXLEZDJ-UHFFFAOYSA-N
XLogP2.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
N-ethyl-1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanamine
CID 106797815
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 81145471
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone?
The IUPAC name of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone (CID 106796921) is 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone is COc1cc(CC2(C(C)=O)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone?
The InChIKey is DATWORUUXLEZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)13(3-4-13)8-10-5-11(14(16)17)7-12(6-10)18-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone?
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone has a molecular weight of 249.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone is sourced from PubChem (CID 106796921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).