methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate

C12H9ClN2O5 — CID 169128533

IUPACmethyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c([N+](=O)[O-])cnc2cc1OC
InChIInChI=1S/C12H9ClN2O5/c1-19-10-4-8-6(3-7(10)12(16)20-2)11(13)9(5-14-8)15(17)18/h3-5H,1-2H3
InChIKeyPLJBCLADNLRJLU-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate

methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate (PubChem CID 169128533) has the molecular formula C12H9ClN2O5 and a molecular weight of 296.67 g/mol. Its IUPAC name is methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
PubChem CID169128533
Molecular FormulaC12H9ClN2O5
Molecular Weight296.67 g/mol
Exact Mass296.02
IUPAC Namemethyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Cl)c([N+](=O)[O-])cnc2cc1OC
InChIInChI=1S/C12H9ClN2O5/c1-19-10-4-8-6(3-7(10)12(16)20-2)11(13)9(5-14-8)15(17)18/h3-5H,1-2H3
InChIKeyPLJBCLADNLRJLU-UHFFFAOYSA-N
XLogP2.59
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 102614410
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-chloro-6-methyl-3-nitro-1,7-naphthyridine
CID 167583843
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
methyl 4-(2-fluoro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylate
CID 66916355
4-(4-chloro-3-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 22936444
4-(3-chloro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 134333908
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
4-chloro-3-nitroquinoline;ethane
CID 90799881
methyl 4-bromo-6,7-dimethoxyquinoline-3-carboxylate
CID 102614409

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate?
The IUPAC name of methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate (CID 169128533) is methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate?
The canonical SMILES for methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate is COC(=O)c1cc2c(Cl)c([N+](=O)[O-])cnc2cc1OC.
What is the InChIKey of methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate?
The InChIKey is PLJBCLADNLRJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5/c1-19-10-4-8-6(3-7(10)12(16)20-2)11(13)9(5-14-8)15(17)18/h3-5H,1-2H3.
What are the key properties of methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate?
methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate has a molecular weight of 296.67 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate is sourced from PubChem (CID 169128533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).