ethyl 6-methoxy-8-nitroquinoline-4-carboxylate

C13H12N2O5 — CID 623967

IUPACethyl 6-methoxy-8-nitroquinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2c([N+](=O)[O-])cc(OC)cc12
InChIInChI=1S/C13H12N2O5/c1-3-20-13(16)9-4-5-14-12-10(9)6-8(19-2)7-11(12)15(17)18/h4-7H,3H2,1-2H3
InChIKeySJNMWWRYTXEPEF-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.33
Rot. Bonds4

About ethyl 6-methoxy-8-nitroquinoline-4-carboxylate

ethyl 6-methoxy-8-nitroquinoline-4-carboxylate (PubChem CID 623967) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 6-methoxy-8-nitroquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-8-nitroquinoline-4-carboxylate
PubChem CID623967
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 6-methoxy-8-nitroquinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2c([N+](=O)[O-])cc(OC)cc12
InChIInChI=1S/C13H12N2O5/c1-3-20-13(16)9-4-5-14-12-10(9)6-8(19-2)7-11(12)15(17)18/h4-7H,3H2,1-2H3
InChIKeySJNMWWRYTXEPEF-UHFFFAOYSA-N
XLogP2.33
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.33
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

2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone
CID 4655007
ethyl 8-(3,5-dimethoxyphenyl)quinoxaline-5-carboxylate
CID 66914690
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
4-chloro-6-methoxy-8-nitroquinazoline
CID 104782208
ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
CID 59324816
ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047
ethyl 4-nitro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133096769
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-8-nitroquinoline-4-carboxylate?
The IUPAC name of ethyl 6-methoxy-8-nitroquinoline-4-carboxylate (CID 623967) is ethyl 6-methoxy-8-nitroquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-8-nitroquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-methoxy-8-nitroquinoline-4-carboxylate is CCOC(=O)c1ccnc2c([N+](=O)[O-])cc(OC)cc12.
What is the InChIKey of ethyl 6-methoxy-8-nitroquinoline-4-carboxylate?
The InChIKey is SJNMWWRYTXEPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-20-13(16)9-4-5-14-12-10(9)6-8(19-2)7-11(12)15(17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 6-methoxy-8-nitroquinoline-4-carboxylate?
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-8-nitroquinoline-4-carboxylate is sourced from PubChem (CID 623967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).