1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene

C16H22BrNO2 — CID 63472419

IUPAC1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
SMILESCCC1CCC(Br)C(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C16H22BrNO2/c1-3-12-7-8-15(17)14(9-12)10-13-5-4-6-16(11(13)2)18(19)20/h4-6,12,14-15H,3,7-10H2,1-2H3
InChIKeyZQZRVXYXMRENOT-UHFFFAOYSA-N
MW340.26 g/mol
LogP5.04
Rot. Bonds4

About 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene

1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene (PubChem CID 63472419) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
PubChem CID63472419
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
SMILESCCC1CCC(Br)C(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C16H22BrNO2/c1-3-12-7-8-15(17)14(9-12)10-13-5-4-6-16(11(13)2)18(19)20/h4-6,12,14-15H,3,7-10H2,1-2H3
InChIKeyZQZRVXYXMRENOT-UHFFFAOYSA-N
XLogP5.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.26
LogP ≤ 55.04
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-bromo-5-ethylcyclohexyl)methyl]-2-methoxybenzene
CID 63473365
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
2-[(2-methyl-3-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62739707
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
CID 104679548
1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
CID 55192642
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290319
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene?
The IUPAC name of 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene (CID 63472419) is 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene is CCC1CCC(Br)C(Cc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene?
The InChIKey is ZQZRVXYXMRENOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-12-7-8-15(17)14(9-12)10-13-5-4-6-16(11(13)2)18(19)20/h4-6,12,14-15H,3,7-10H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene?
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene has a molecular weight of 340.26 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene is sourced from PubChem (CID 63472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).