ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate

C16H14F2N2O5 — CID 10736705

IUPACethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H14F2N2O5/c1-3-25-16(22)9-6-19(8-4-5-8)13-7(2)11(17)12(18)14(20(23)24)10(13)15(9)21/h6,8H,3-5H2,1-2H3
InChIKeyLRAWRQGOTUZZGS-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.01
Rot. Bonds4

About ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 10736705) has the molecular formula C16H14F2N2O5 and a molecular weight of 352.29 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID10736705
Molecular FormulaC16H14F2N2O5
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C16H14F2N2O5/c1-3-25-16(22)9-6-19(8-4-5-8)13-7(2)11(17)12(18)14(20(23)24)10(13)15(9)21/h6,8H,3-5H2,1-2H3
InChIKeyLRAWRQGOTUZZGS-UHFFFAOYSA-N
XLogP3.01
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate (CID 10736705) is ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C)c(F)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is LRAWRQGOTUZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O5/c1-3-25-16(22)9-6-19(8-4-5-8)13-7(2)11(17)12(18)14(20(23)24)10(13)15(9)21/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 352.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10736705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).