2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol

C15H20BrNO3 — CID 114382415

IUPAC2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)C(Cc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20BrNO3/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17(19)20/h4-5,9-10,12,15,18H,2-3,6-8H2,1H3
InChIKeyPKZSOFGHAHZTNO-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.09
Rot. Bonds4

About 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol

2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol (PubChem CID 114382415) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
PubChem CID114382415
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)C(Cc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20BrNO3/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17(19)20/h4-5,9-10,12,15,18H,2-3,6-8H2,1H3
InChIKeyPKZSOFGHAHZTNO-UHFFFAOYSA-N
XLogP4.09
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
CID 63472419
2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 63460147
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 114382518
4-ethyl-2-[(3-methoxy-5-nitrophenyl)methyl]cyclohexan-1-ol
CID 81159014
4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
CID 161127875
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol (CID 114382415) is 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)C(Cc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is PKZSOFGHAHZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17(19)20/h4-5,9-10,12,15,18H,2-3,6-8H2,1H3.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol?
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 342.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 114382415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).