1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one

C22H20BrNO3 — CID 11464460

IUPAC1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
SMILESCC(C)(C(CC(=O)c1cccc(Br)c1)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C22H20BrNO3/c1-22(2,24(26)27)20(14-21(25)18-8-5-9-19(23)13-18)17-11-10-15-6-3-4-7-16(15)12-17/h3-13,20H,14H2,1-2H3
InChIKeyXBNXNGYGPYDRBP-UHFFFAOYSA-N
MW426.31 g/mol
LogP6.01
Rot. Bonds6

About 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one

1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one (PubChem CID 11464460) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
PubChem CID11464460
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
SMILESCC(C)(C(CC(=O)c1cccc(Br)c1)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C22H20BrNO3/c1-22(2,24(26)27)20(14-21(25)18-8-5-9-19(23)13-18)17-11-10-15-6-3-4-7-16(15)12-17/h3-13,20H,14H2,1-2H3
InChIKeyXBNXNGYGPYDRBP-UHFFFAOYSA-N
XLogP6.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 56.01
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'}

Analyze 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769686
4-Methyl-3-(1-naphthyl)-4-nitro-1-phenylpentan-1-one
CID 85865273
4-Methyl-3-(2-naphthyl)-4-nitro-1-phenylpentan-1-one
CID 129709277
2-[(1R)-1-(3-bromophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 154708485
(3R)-3-naphthalen-2-yl-4-nitro-1-phenylbutan-1-one
CID 44463196
3-Naphthalen-2-yl-4-nitro-1-phenylbutan-1-one
CID 86078809
(3S)-3-naphthalen-2-yl-4-nitro-1-phenylbutan-1-one
CID 102343859
2,7-Dibromo-10-(2-ethylhexyl)-10-nitrosophenanthren-9-one
CID 134550623
(2-Bromoanthracen-1-yl)-nitromethanone
CID 151926635
3-Aminoanthracene-1,2-dione;1-bromo-3-methylbenzene
CID 174831404
2,3-Bis(2-methyl-2-nitropropyl)anthracene-1,4-dione
CID 10916594
(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one
CID 12754751

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one?
The IUPAC name of 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one (CID 11464460) is 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one is CC(C)(C(CC(=O)c1cccc(Br)c1)c1ccc2ccccc2c1)[N+](=O)[O-].
What is the InChIKey of 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one?
The InChIKey is XBNXNGYGPYDRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3/c1-22(2,24(26)27)20(14-21(25)18-8-5-9-19(23)13-18)17-11-10-15-6-3-4-7-16(15)12-17/h3-13,20H,14H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one?
1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one has a molecular weight of 426.31 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one is sourced from PubChem (CID 11464460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).