1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one

C11H12BrNO3 — CID 121380949

IUPAC1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12BrNO3/c1-3-4-11(14)9-5-8(12)6-10(7(9)2)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyNGSYVFNWELWWSE-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.65
Rot. Bonds4

About 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one

1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one (PubChem CID 121380949) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
PubChem CID121380949
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12BrNO3/c1-3-4-11(14)9-5-8(12)6-10(7(9)2)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyNGSYVFNWELWWSE-UHFFFAOYSA-N
XLogP3.65
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-nitrophenyl)butan-1-one
CID 83969052
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
CID 13060671
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
1-(2,5-dichloro-3-nitrophenyl)butan-1-one
CID 121380940
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(5-bromo-3-chloro-2-hydroxyphenyl)butan-1-one
CID 62381217

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one?
The IUPAC name of 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one (CID 121380949) is 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one is CCCC(=O)c1cc(Br)cc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one?
The InChIKey is NGSYVFNWELWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-3-4-11(14)9-5-8(12)6-10(7(9)2)13(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one?
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one has a molecular weight of 286.12 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one is sourced from PubChem (CID 121380949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).