1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene

C13H16ClNO4 — CID 104674118

IUPAC1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
SMILESCCc1ccc(OC2CC(Cl)C2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO4/c1-3-8-4-5-11(10(6-8)15(16)17)19-12-7-9(14)13(12)18-2/h4-6,9,12-13H,3,7H2,1-2H3
InChIKeyUMSKHZRPZLYZDZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene

1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene (PubChem CID 104674118) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
PubChem CID104674118
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
SMILESCCc1ccc(OC2CC(Cl)C2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClNO4/c1-3-8-4-5-11(10(6-8)15(16)17)19-12-7-9(14)13(12)18-2/h4-6,9,12-13H,3,7H2,1-2H3
InChIKeyUMSKHZRPZLYZDZ-UHFFFAOYSA-N
XLogP2.93
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.93
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'}

Analyze 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-3-(4-ethyl-2-nitrophenoxy)cyclobutan-1-ol
CID 104675439
8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
CID 104674030
3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66345446
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
CID 79625164
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
CID 107942907
1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 113439706
2-ethoxy-3-(4-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676428
3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942567
3-(4-ethyl-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510784
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene (CID 104674118) is 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene is CCc1ccc(OC2CC(Cl)C2OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene?
The InChIKey is UMSKHZRPZLYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-8-4-5-11(10(6-8)15(16)17)19-12-7-9(14)13(12)18-2/h4-6,9,12-13H,3,7H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene?
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene has a molecular weight of 285.73 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene is sourced from PubChem (CID 104674118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).