1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene

C12H12Cl3NO4 — CID 104675775

IUPAC1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene
SMILESCCOC1C(Cl)CC1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl3NO4/c1-2-19-12-9(15)5-10(12)20-11-7(13)3-6(16(17)18)4-8(11)14/h3-4,9-10,12H,2,5H2,1H3
InChIKeyRUWLBJWQGNMWIJ-UHFFFAOYSA-N
MW340.59 g/mol
LogP4.07
Rot. Bonds5

About 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene

1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene (PubChem CID 104675775) has the molecular formula C12H12Cl3NO4 and a molecular weight of 340.59 g/mol. Its IUPAC name is 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene
PubChem CID104675775
Molecular FormulaC12H12Cl3NO4
Molecular Weight340.59 g/mol
Exact Mass338.98
IUPAC Name1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene
SMILESCCOC1C(Cl)CC1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl3NO4/c1-2-19-12-9(15)5-10(12)20-11-7(13)3-6(16(17)18)4-8(11)14/h3-4,9-10,12H,2,5H2,1H3
InChIKeyRUWLBJWQGNMWIJ-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 54.07
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

1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
CID 104675732
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
CID 114042875
1-chloro-4-(3-chloro-2-ethoxycyclobutyl)oxynaphthalene
CID 104675740
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-iodobenzene
CID 104675688
2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene
CID 107942940
1-(3-chloro-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
CID 114276833
1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
CID 107942907
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946
2,4-dichloro-1-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 114018893
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
2-propoxy-3-(2,4,6-trichlorophenoxy)cyclobutan-1-ol
CID 107942525

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene (CID 104675775) is 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene is CCOC1C(Cl)CC1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene?
The InChIKey is RUWLBJWQGNMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4/c1-2-19-12-9(15)5-10(12)20-11-7(13)3-6(16(17)18)4-8(11)14/h3-4,9-10,12H,2,5H2,1H3.
What are the key properties of 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene?
1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene has a molecular weight of 340.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene is sourced from PubChem (CID 104675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).