2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene

C14H18BrNO3 — CID 114048711

IUPAC2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
SMILESCC1CCC(OCc2cccc([N+](=O)[O-])c2Br)CC1
InChIInChI=1S/C14H18BrNO3/c1-10-5-7-12(8-6-10)19-9-11-3-2-4-13(14(11)15)16(17)18/h2-4,10,12H,5-9H2,1H3
InChIKeyKKUSNJZEJONOGG-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.45
Rot. Bonds4

About 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene

2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene (PubChem CID 114048711) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
PubChem CID114048711
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
SMILESCC1CCC(OCc2cccc([N+](=O)[O-])c2Br)CC1
InChIInChI=1S/C14H18BrNO3/c1-10-5-7-12(8-6-10)19-9-11-3-2-4-13(14(11)15)16(17)18/h2-4,10,12H,5-9H2,1H3
InChIKeyKKUSNJZEJONOGG-UHFFFAOYSA-N
XLogP4.45
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.45
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

N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289
N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 114048651
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62194630
2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
CID 122651735
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene?
The IUPAC name of 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene (CID 114048711) is 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene is CC1CCC(OCc2cccc([N+](=O)[O-])c2Br)CC1.
What is the InChIKey of 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene?
The InChIKey is KKUSNJZEJONOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-5-7-12(8-6-10)19-9-11-3-2-4-13(14(11)15)16(17)18/h2-4,10,12H,5-9H2,1H3.
What are the key properties of 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene?
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene has a molecular weight of 328.21 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene is sourced from PubChem (CID 114048711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).