(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one

C12H12BrNO3 — CID 139049710

IUPAC(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
SMILESO=C1CCCC[C@]1(c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO3/c13-10-6-4-9(5-7-10)12(14(16)17)8-2-1-3-11(12)15/h4-7H,1-3,8H2/t12-/m1/s1
InChIKeyVMUZVWHZWPLHMI-GFCCVEGCSA-N
MW298.14 g/mol
LogP3.06
Rot. Bonds2

About (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one

(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one (PubChem CID 139049710) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
PubChem CID139049710
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
SMILESO=C1CCCC[C@]1(c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12BrNO3/c13-10-6-4-9(5-7-10)12(14(16)17)8-2-1-3-11(12)15/h4-7H,1-3,8H2/t12-/m1/s1
InChIKeyVMUZVWHZWPLHMI-GFCCVEGCSA-N
XLogP3.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.06
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-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
CID 147106444
2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
CID 59599162
2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one
CID 53360792
5-methyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783405
1-bromo-4-[1-(fluoromethyl)cyclohexyl]benzene
CID 84730103
1-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 82133968
4-ethyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783372
(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
CID 124673067
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
1-bromo-4-(1-phenylcyclohexyl)benzene
CID 163634651
[1-(4-bromophenyl)cyclopentyl]methanamine
CID 43119067
1-(4-bromophenyl)cyclobutane-1-thiol
CID 170060099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one?
The IUPAC name of (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one (CID 139049710) is (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one is O=C1CCCC[C@]1(c1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one?
The InChIKey is VMUZVWHZWPLHMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-10-6-4-9(5-7-10)12(14(16)17)8-2-1-3-11(12)15/h4-7H,1-3,8H2/t12-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one?
(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one has a molecular weight of 298.14 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one is sourced from PubChem (CID 139049710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).