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

C14H13BrN2O4 — CID 116525723

IUPAC5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
SMILESCOC1C(Br)CC1Oc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H13BrN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)13-8(11)3-2-6-16-13/h2-6,9,12,14H,7H2,1H3
InChIKeyQKNLPKSNTDNWPK-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.07
Rot. Bonds4

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

5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline (PubChem CID 116525723) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline.

Molecular Properties

Compound Name5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
PubChem CID116525723
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline
SMILESCOC1C(Br)CC1Oc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H13BrN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)13-8(11)3-2-6-16-13/h2-6,9,12,14H,7H2,1H3
InChIKeyQKNLPKSNTDNWPK-UHFFFAOYSA-N
XLogP3.07
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.07
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

8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
CID 104674030
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
CID 116525706
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
5-methylsulfanyl-8-nitroquinoline
CID 75480915
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
2-(8-nitroquinolin-5-yl)oxyaniline
CID 61027570
4-(8-nitroquinolin-5-yl)oxyaniline
CID 8002854
4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
CID 114252636
5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
CID 116525103
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918
N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline?
The IUPAC name of 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline (CID 116525723) is 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline.
What is the SMILES notation for 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline?
The canonical SMILES for 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline is COC1C(Br)CC1Oc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline?
The InChIKey is QKNLPKSNTDNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-20-14-9(15)7-12(14)21-11-5-4-10(17(18)19)13-8(11)3-2-6-16-13/h2-6,9,12,14H,7H2,1H3.
What are the key properties of 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline?
5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline has a molecular weight of 353.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methoxycyclobutyl)oxy-8-nitroquinoline is sourced from PubChem (CID 116525723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).