8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline

C14H13ClN2O4 — CID 104674030

IUPAC8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
SMILESCOC1C(Cl)CC1Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H13ClN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)8-3-2-6-16-13(8)11/h2-6,9,12,14H,7H2,1H3
InChIKeyAFPBKXHDQMVQLK-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.92
Rot. Bonds4

About 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline

8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline (PubChem CID 104674030) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline.

Molecular Properties

Compound Name8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
PubChem CID104674030
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
SMILESCOC1C(Cl)CC1Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H13ClN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)8-3-2-6-16-13(8)11/h2-6,9,12,14H,7H2,1H3
InChIKeyAFPBKXHDQMVQLK-UHFFFAOYSA-N
XLogP2.92
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
CID 116525723
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118
N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
8-(4-iodophenoxy)-5-nitroquinoline
CID 60726010
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline?
The IUPAC name of 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline (CID 104674030) is 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline.
What is the SMILES notation for 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline?
The canonical SMILES for 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline is COC1C(Cl)CC1Oc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline?
The InChIKey is AFPBKXHDQMVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)8-3-2-6-16-13(8)11/h2-6,9,12,14H,7H2,1H3.
What are the key properties of 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline?
8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline has a molecular weight of 308.72 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline is sourced from PubChem (CID 104674030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).