1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone

C15H13BrN2O4 — CID 133342609

IUPAC1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
SMILESCOc1cc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H13BrN2O4/c1-9(19)10-3-6-13(14(7-10)18(20)21)17-11-4-5-12(16)15(8-11)22-2/h3-8,17H,1-2H3
InChIKeyLMHFAMGYRGZMCV-UHFFFAOYSA-N
MW365.18 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone

1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone (PubChem CID 133342609) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
PubChem CID133342609
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
SMILESCOc1cc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H13BrN2O4/c1-9(19)10-3-6-13(14(7-10)18(20)21)17-11-4-5-12(16)15(8-11)22-2/h3-8,17H,1-2H3
InChIKeyLMHFAMGYRGZMCV-UHFFFAOYSA-N
XLogP4.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone (CID 133342609) is 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone is COc1cc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone?
The InChIKey is LMHFAMGYRGZMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-9(19)10-3-6-13(14(7-10)18(20)21)17-11-4-5-12(16)15(8-11)22-2/h3-8,17H,1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone?
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone has a molecular weight of 365.18 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone is sourced from PubChem (CID 133342609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).