2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone

C12H12BrNO3 — CID 154559005

IUPAC2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
SMILESO=C(CBr)C1(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H12BrNO3/c13-8-11(15)12(5-6-12)7-9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
InChIKeyGAWYJFZNPQSYQA-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.88
Rot. Bonds5

About 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone

2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone (PubChem CID 154559005) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
PubChem CID154559005
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
SMILESO=C(CBr)C1(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H12BrNO3/c13-8-11(15)12(5-6-12)7-9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
InChIKeyGAWYJFZNPQSYQA-UHFFFAOYSA-N
XLogP2.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450275
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
3-(4-nitrophenyl)propanoate
CID 6923582
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 65421598

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone?
The IUPAC name of 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone (CID 154559005) is 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone?
The canonical SMILES for 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone is O=C(CBr)C1(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone?
The InChIKey is GAWYJFZNPQSYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-8-11(15)12(5-6-12)7-9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2.
What are the key properties of 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone?
2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone has a molecular weight of 298.14 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone is sourced from PubChem (CID 154559005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).