1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene

C12H14ClNO3 — CID 66346515

IUPAC1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
SMILESCC1(C)C(Cl)CC1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClNO3/c1-12(2)10(13)7-11(12)17-9-5-3-8(4-6-9)14(15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyTXSBSVSMMZPRJL-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.38
Rot. Bonds3

About 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene

1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene (PubChem CID 66346515) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
PubChem CID66346515
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
SMILESCC1(C)C(Cl)CC1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14ClNO3/c1-12(2)10(13)7-11(12)17-9-5-3-8(4-6-9)14(15)16/h3-6,10-11H,7H2,1-2H3
InChIKeyTXSBSVSMMZPRJL-UHFFFAOYSA-N
XLogP3.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.38
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

1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
3-(4-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366874
2-bromo-6-(3-chloro-2,2-dimethylcyclobutyl)oxynaphthalene
CID 66344217
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418256
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
CID 66346117
2-chloro-4-(3-chloro-2-ethyl-2-methylcyclobutyl)oxy-1-nitrobenzene
CID 66343707
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The IUPAC name of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene (CID 66346515) is 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene is CC1(C)C(Cl)CC1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
The InChIKey is TXSBSVSMMZPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(2)10(13)7-11(12)17-9-5-3-8(4-6-9)14(15)16/h3-6,10-11H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene?
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene has a molecular weight of 255.70 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene is sourced from PubChem (CID 66346515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).