1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene

C17H24BrNO2 — CID 63471669

IUPAC1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(8-5-12)19(20)21/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3
InChIKeyUSKXRWCZLVBFME-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.36
Rot. Bonds3

About 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene

1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene (PubChem CID 63471669) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
PubChem CID63471669
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(8-5-12)19(20)21/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3
InChIKeyUSKXRWCZLVBFME-UHFFFAOYSA-N
XLogP5.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
4-tert-butyl-2-[(4-fluorophenyl)methyl]cyclohexan-1-ol
CID 63461998
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
CID 71403785
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
1-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene (CID 63471669) is 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene is CC(C)(C)C1CCC(Br)C(Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene?
The InChIKey is USKXRWCZLVBFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-17(2,3)14-6-9-16(18)13(11-14)10-12-4-7-15(8-5-12)19(20)21/h4-5,7-8,13-14,16H,6,9-11H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene?
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene has a molecular weight of 354.29 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 63471669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).