4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene

C15H20ClNO3 — CID 63862690

IUPAC4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene
SMILESCCC1CCCCC1Oc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClNO3/c1-2-12-5-3-4-6-14(12)20-15-9-11(10-16)7-8-13(15)17(18)19/h7-9,12,14H,2-6,10H2,1H3
InChIKeyVZBOFXXZPYLOTR-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.68
Rot. Bonds5

About 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene

4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene (PubChem CID 63862690) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene
PubChem CID63862690
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene
SMILESCCC1CCCCC1Oc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClNO3/c1-2-12-5-3-4-6-14(12)20-15-9-11(10-16)7-8-13(15)17(18)19/h7-9,12,14H,2-6,10H2,1H3
InChIKeyVZBOFXXZPYLOTR-UHFFFAOYSA-N
XLogP4.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-bromo-4-(chloromethyl)-1-(2-ethylcyclohexyl)oxybenzene
CID 55252184
4-(chloromethyl)-2-ethoxy-1-(2-ethylcyclohexyl)oxybenzene
CID 63863238
6-(2-ethylcyclohexyl)oxy-5-nitropyridin-2-amine
CID 80858797
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
1-bromo-5-(chloromethyl)-3-ethoxy-2-(2-ethylcyclohexyl)oxybenzene
CID 63862164
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
4-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63863945
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
5-(chloromethyl)-4-(2-ethylcyclohexyl)oxy-2-methylpyridine
CID 81234870

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene (CID 63862690) is 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene is CCC1CCCCC1Oc1cc(CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene?
The InChIKey is VZBOFXXZPYLOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-12-5-3-4-6-14(12)20-15-9-11(10-16)7-8-13(15)17(18)19/h7-9,12,14H,2-6,10H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene?
4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene has a molecular weight of 297.78 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene is sourced from PubChem (CID 63862690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).