2-bromo-1-(4-nitrophenyl)pentan-1-one

C11H12BrNO3 — CID 11666378

IUPAC2-bromo-1-(4-nitrophenyl)pentan-1-one
SMILESCCCC(Br)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(12)11(14)8-4-6-9(7-5-8)13(15)16/h4-7,10H,2-3H2,1H3
InChIKeyALDNWRGFSAFVDW-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.34
Rot. Bonds5

About 2-bromo-1-(4-nitrophenyl)pentan-1-one

2-bromo-1-(4-nitrophenyl)pentan-1-one (PubChem CID 11666378) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-bromo-1-(4-nitrophenyl)pentan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-nitrophenyl)pentan-1-one
PubChem CID11666378
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-bromo-1-(4-nitrophenyl)pentan-1-one
SMILESCCCC(Br)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(12)11(14)8-4-6-9(7-5-8)13(15)16/h4-7,10H,2-3H2,1H3
InChIKeyALDNWRGFSAFVDW-UHFFFAOYSA-N
XLogP3.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
CID 102982861
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
N-[4-(2-bromopentanoyl)phenyl]cyclopropanecarboxamide
CID 82254675
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
2-ethylhexyl 4-nitrobenzoate
CID 591313
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-nitrophenyl)pentan-1-one?
The IUPAC name of 2-bromo-1-(4-nitrophenyl)pentan-1-one (CID 11666378) is 2-bromo-1-(4-nitrophenyl)pentan-1-one.
What is the SMILES notation for 2-bromo-1-(4-nitrophenyl)pentan-1-one?
The canonical SMILES for 2-bromo-1-(4-nitrophenyl)pentan-1-one is CCCC(Br)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-1-(4-nitrophenyl)pentan-1-one?
The InChIKey is ALDNWRGFSAFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-3-10(12)11(14)8-4-6-9(7-5-8)13(15)16/h4-7,10H,2-3H2,1H3.
What are the key properties of 2-bromo-1-(4-nitrophenyl)pentan-1-one?
2-bromo-1-(4-nitrophenyl)pentan-1-one has a molecular weight of 286.12 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-nitrophenyl)pentan-1-one is sourced from PubChem (CID 11666378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).