2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene

C15H20ClNO4 — CID 66345076

IUPAC2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H20ClNO4/c1-4-15(5-2)13(16)9-14(15)21-12-8-10(17(18)19)6-7-11(12)20-3/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeySCTPSHUYXZJHFU-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.17
Rot. Bonds6

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

2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene (PubChem CID 66345076) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
PubChem CID66345076
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H20ClNO4/c1-4-15(5-2)13(16)9-14(15)21-12-8-10(17(18)19)6-7-11(12)20-3/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeySCTPSHUYXZJHFU-UHFFFAOYSA-N
XLogP4.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol
CID 66343737
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene (CID 66345076) is 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene is CCC1(CC)C(Cl)CC1Oc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene?
The InChIKey is SCTPSHUYXZJHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-4-15(5-2)13(16)9-14(15)21-12-8-10(17(18)19)6-7-11(12)20-3/h6-8,13-14H,4-5,9H2,1-3H3.
What are the key properties of 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene?
2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene has a molecular weight of 313.78 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 66345076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).