4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one

C11H10BrNO3 — CID 5249228

IUPAC4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one
SMILESCC1CC(=O)c2ccccc2C1(Br)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-7-6-10(14)8-4-2-3-5-9(8)11(7,12)13(15)16/h2-5,7H,6H2,1H3
InChIKeyBHGGQLZSWBCMRP-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.73
Rot. Bonds1

About 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one

4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one (PubChem CID 5249228) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one.

Molecular Properties

Compound Name4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one
PubChem CID5249228
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one
SMILESCC1CC(=O)c2ccccc2C1(Br)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-7-6-10(14)8-4-2-3-5-9(8)11(7,12)13(15)16/h2-5,7H,6H2,1H3
InChIKeyBHGGQLZSWBCMRP-UHFFFAOYSA-N
XLogP2.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R,4R)-3,4-dimethyl-4-phenyl-2,3-dihydronaphthalen-1-one
CID 125117217
3,3-dinitro-2-benzofuran-1-one
CID 174737679
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
(2'R,4'S)-2',3',4'-trimethylspiro[2H-indene-3,1'-cyclobutane]-1-one
CID 135173286
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 91406663
(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione
CID 791392
(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
CID 11368336
2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
CID 12733660
3-bromo-2,3-dihydroinden-1-one
CID 11745912
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one?
The IUPAC name of 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one (CID 5249228) is 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one.
What is the SMILES notation for 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one?
The canonical SMILES for 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one is CC1CC(=O)c2ccccc2C1(Br)[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one?
The InChIKey is BHGGQLZSWBCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-7-6-10(14)8-4-2-3-5-9(8)11(7,12)13(15)16/h2-5,7H,6H2,1H3.
What are the key properties of 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one?
4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one has a molecular weight of 284.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one is sourced from PubChem (CID 5249228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).