1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene

C14H18ClNO4 — CID 107942907

IUPAC1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
SMILESCCCOC1C(Cl)CC1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18ClNO4/c1-3-7-19-14-10(15)8-13(14)20-12-6-4-5-11(9(12)2)16(17)18/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeySTOUFXRNRUPUHP-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene

1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene (PubChem CID 107942907) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
PubChem CID107942907
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
SMILESCCCOC1C(Cl)CC1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18ClNO4/c1-3-7-19-14-10(15)8-13(14)20-12-6-4-5-11(9(12)2)16(17)18/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeySTOUFXRNRUPUHP-UHFFFAOYSA-N
XLogP3.46
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.46
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-ethoxy-N-ethyl-3-(2-methyl-3-nitrophenoxy)cyclobutan-1-amine
CID 104676361
3-(2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943256
3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine
CID 107943039
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942675
1-[3-chloro-2-(2-methoxyethoxy)cyclobutyl]oxy-2,3-dimethylbenzene
CID 114032163
4-(2-methyl-3-nitrophenoxy)pyrrolidin-3-ol
CID 55232188
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
CID 60880094
3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942567
2,4-dichloro-1-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 114018893
1-chloro-3-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 107942730
3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943636
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene (CID 107942907) is 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene is CCCOC1C(Cl)CC1Oc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene?
The InChIKey is STOUFXRNRUPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-7-19-14-10(15)8-13(14)20-12-6-4-5-11(9(12)2)16(17)18/h4-6,10,13-14H,3,7-8H2,1-2H3.
What are the key properties of 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene?
1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene has a molecular weight of 299.75 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene is sourced from PubChem (CID 107942907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).