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

C15H12BrNO4 — CID 174909908

IUPAC2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C(Br)[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c16-15(17(19)20)14(18)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyAJECMOUZHYBJQR-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.45
Rot. Bonds6

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

2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone (PubChem CID 174909908) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
PubChem CID174909908
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C(Br)[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c16-15(17(19)20)14(18)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyAJECMOUZHYBJQR-UHFFFAOYSA-N
XLogP3.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-phenylmethoxybenzoic acid
CID 68896574
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-phenylmethoxybenzoyl fluoride
CID 154719359
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone (CID 174909908) is 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone is O=C(c1ccc(OCc2ccccc2)cc1)C(Br)[N+](=O)[O-].
What is the InChIKey of 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is AJECMOUZHYBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-15(17(19)20)14(18)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9,15H,10H2.
What are the key properties of 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone?
2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 350.17 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 174909908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).