ethyl 2-chloro-8-nitroquinoline-3-carboxylate

C12H9ClN2O4 — CID 86241543

IUPACethyl 2-chloro-8-nitroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc([N+](=O)[O-])c2nc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-2-19-12(16)8-6-7-4-3-5-9(15(17)18)10(7)14-11(8)13/h3-6H,2H2,1H3
InChIKeyQPXYZJHKYMBSQU-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-chloro-8-nitroquinoline-3-carboxylate

ethyl 2-chloro-8-nitroquinoline-3-carboxylate (PubChem CID 86241543) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is ethyl 2-chloro-8-nitroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-8-nitroquinoline-3-carboxylate
PubChem CID86241543
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Nameethyl 2-chloro-8-nitroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc([N+](=O)[O-])c2nc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-2-19-12(16)8-6-7-4-3-5-9(15(17)18)10(7)14-11(8)13/h3-6H,2H2,1H3
InChIKeyQPXYZJHKYMBSQU-UHFFFAOYSA-N
XLogP2.97
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

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ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-fluoro-2-nitrobenzoate
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diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
ethyl 2-amino-5-chloro-3-nitrobenzoate
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CID 90487598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-8-nitroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-chloro-8-nitroquinoline-3-carboxylate (CID 86241543) is ethyl 2-chloro-8-nitroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-8-nitroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-8-nitroquinoline-3-carboxylate is CCOC(=O)c1cc2cccc([N+](=O)[O-])c2nc1Cl.
What is the InChIKey of ethyl 2-chloro-8-nitroquinoline-3-carboxylate?
The InChIKey is QPXYZJHKYMBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-2-19-12(16)8-6-7-4-3-5-9(15(17)18)10(7)14-11(8)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-chloro-8-nitroquinoline-3-carboxylate?
ethyl 2-chloro-8-nitroquinoline-3-carboxylate has a molecular weight of 280.67 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-8-nitroquinoline-3-carboxylate is sourced from PubChem (CID 86241543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).