7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one

C12H11ClN2O5 — CID 164853282

IUPAC7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
SMILESCOc1cc2c(=O)c([N+](=O)[O-])c[nH]c2cc1OCCCl
InChIInChI=1S/C12H11ClN2O5/c1-19-10-4-7-8(5-11(10)20-3-2-13)14-6-9(12(7)16)15(17)18/h4-6H,2-3H2,1H3,(H,14,16)
InChIKeyCHRBWIZLGGDHOE-UHFFFAOYSA-N
MW298.68 g/mol
LogP2.06
Rot. Bonds5

About 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one

7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one (PubChem CID 164853282) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
PubChem CID164853282
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
SMILESCOc1cc2c(=O)c([N+](=O)[O-])c[nH]c2cc1OCCCl
InChIInChI=1S/C12H11ClN2O5/c1-19-10-4-7-8(5-11(10)20-3-2-13)14-6-9(12(7)16)15(17)18/h4-6H,2-3H2,1H3,(H,14,16)
InChIKeyCHRBWIZLGGDHOE-UHFFFAOYSA-N
XLogP2.06
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

6-methoxy-3-nitro-7-phenylmethoxy-1H-quinolin-4-one
CID 141107411
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
CID 142317770
7-(2-chloroethoxy)-N-(2-chlorophenyl)-6-methoxy-3-nitroquinolin-4-amine
CID 175295327
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134
ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 144800132
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one?
The IUPAC name of 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one (CID 164853282) is 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one.
What is the SMILES notation for 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one?
The canonical SMILES for 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one is COc1cc2c(=O)c([N+](=O)[O-])c[nH]c2cc1OCCCl.
What is the InChIKey of 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one?
The InChIKey is CHRBWIZLGGDHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-19-10-4-7-8(5-11(10)20-3-2-13)14-6-9(12(7)16)15(17)18/h4-6H,2-3H2,1H3,(H,14,16).
What are the key properties of 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one?
7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one has a molecular weight of 298.68 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one is sourced from PubChem (CID 164853282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).