2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one

C13H14BrNO3 — CID 114381950

IUPAC2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrNO3/c14-11-6-5-9(12(8-11)15(17)18)7-10-3-1-2-4-13(10)16/h5-6,8,10H,1-4,7H2
InChIKeyMBLVBDSJYANLJR-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.66
Rot. Bonds3

About 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one

2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one (PubChem CID 114381950) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
PubChem CID114381950
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrNO3/c14-11-6-5-9(12(8-11)15(17)18)7-10-3-1-2-4-13(10)16/h5-6,8,10H,1-4,7H2
InChIKeyMBLVBDSJYANLJR-UHFFFAOYSA-N
XLogP3.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.66
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

2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
2-[[4-(fluoromethyl)-2-nitrophenyl]methyl]cyclohexane-1,3-dione
CID 67005401
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
CID 161127875
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 114381940
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one (CID 114381950) is 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one is O=C1CCCCC1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one?
The InChIKey is MBLVBDSJYANLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-11-6-5-9(12(8-11)15(17)18)7-10-3-1-2-4-13(10)16/h5-6,8,10H,1-4,7H2.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one?
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one has a molecular weight of 312.16 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 114381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).