1-(2-bromo-4,6-dinitrophenyl)butan-2-one

C10H9BrN2O5 — CID 130406359

IUPAC1-(2-bromo-4,6-dinitrophenyl)butan-2-one
SMILESCCC(=O)Cc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O5/c1-2-7(14)5-8-9(11)3-6(12(15)16)4-10(8)13(17)18/h3-4H,2,5H2,1H3
InChIKeyQZYPBAUQIYUQBE-UHFFFAOYSA-N
MW317.10 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-bromo-4,6-dinitrophenyl)butan-2-one

1-(2-bromo-4,6-dinitrophenyl)butan-2-one (PubChem CID 130406359) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is 1-(2-bromo-4,6-dinitrophenyl)butan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4,6-dinitrophenyl)butan-2-one
PubChem CID130406359
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Name1-(2-bromo-4,6-dinitrophenyl)butan-2-one
SMILESCCC(=O)Cc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O5/c1-2-7(14)5-8-9(11)3-6(12(15)16)4-10(8)13(17)18/h3-4H,2,5H2,1H3
InChIKeyQZYPBAUQIYUQBE-UHFFFAOYSA-N
XLogP2.79
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-ethyl-3,5-dinitrobenzoate
CID 23147658
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
CID 174749401
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
CID 57138084
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dinitrophenyl)butan-2-one?
The IUPAC name of 1-(2-bromo-4,6-dinitrophenyl)butan-2-one (CID 130406359) is 1-(2-bromo-4,6-dinitrophenyl)butan-2-one.
What is the SMILES notation for 1-(2-bromo-4,6-dinitrophenyl)butan-2-one?
The canonical SMILES for 1-(2-bromo-4,6-dinitrophenyl)butan-2-one is CCC(=O)Cc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4,6-dinitrophenyl)butan-2-one?
The InChIKey is QZYPBAUQIYUQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O5/c1-2-7(14)5-8-9(11)3-6(12(15)16)4-10(8)13(17)18/h3-4H,2,5H2,1H3.
What are the key properties of 1-(2-bromo-4,6-dinitrophenyl)butan-2-one?
1-(2-bromo-4,6-dinitrophenyl)butan-2-one has a molecular weight of 317.10 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-dinitrophenyl)butan-2-one is sourced from PubChem (CID 130406359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).