ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate

C12H7ClF2N2O5 — CID 13260603

IUPACethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(Cl)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C12H7ClF2N2O5/c1-2-22-12(19)4-3-16-9-5(11(4)18)10(17(20)21)8(15)6(13)7(9)14/h3H,2H2,1H3,(H,16,18)
InChIKeyDOUMTXPBSZHZMH-UHFFFAOYSA-N
MW332.65 g/mol
LogP2.54
Rot. Bonds3

About ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 13260603) has the molecular formula C12H7ClF2N2O5 and a molecular weight of 332.65 g/mol. Its IUPAC name is ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID13260603
Molecular FormulaC12H7ClF2N2O5
Molecular Weight332.65 g/mol
Exact Mass332.00
IUPAC Nameethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(Cl)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C12H7ClF2N2O5/c1-2-22-12(19)4-3-16-9-5(11(4)18)10(17(20)21)8(15)6(13)7(9)14/h3H,2H2,1H3,(H,16,18)
InChIKeyDOUMTXPBSZHZMH-UHFFFAOYSA-N
XLogP2.54
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate (CID 13260603) is ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)c(Cl)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is DOUMTXPBSZHZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2O5/c1-2-22-12(19)4-3-16-9-5(11(4)18)10(17(20)21)8(15)6(13)7(9)14/h3H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 332.65 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 13260603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).