1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone

C15H12BrNO4 — CID 91863246

IUPAC1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-10(18)12-7-8-13(14(16)15(12)17(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQRNDPDNGSUZUKS-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.14
Rot. Bonds5

About 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone

1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 91863246) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID91863246
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-10(18)12-7-8-13(14(16)15(12)17(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQRNDPDNGSUZUKS-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.14
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-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone (CID 91863246) is 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone is CC(=O)c1ccc(OCc2ccccc2)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is QRNDPDNGSUZUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-10(18)12-7-8-13(14(16)15(12)17(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone?
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 350.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 91863246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).