ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate

C12H9FN2O6 — CID 70024445

IUPACethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate
SMILESCCOC(=O)Oc1c[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O
InChIInChI=1S/C12H9FN2O6/c1-2-20-12(17)21-10-5-14-8-4-9(15(18)19)7(13)3-6(8)11(10)16/h3-5H,2H2,1H3,(H,14,16)
InChIKeyIHPSBGPPCYHDDF-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.11
Rot. Bonds3

About ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate

ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate (PubChem CID 70024445) has the molecular formula C12H9FN2O6 and a molecular weight of 296.21 g/mol. Its IUPAC name is ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate
PubChem CID70024445
Molecular FormulaC12H9FN2O6
Molecular Weight296.21 g/mol
Exact Mass296.04
IUPAC Nameethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate
SMILESCCOC(=O)Oc1c[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O
InChIInChI=1S/C12H9FN2O6/c1-2-20-12(17)21-10-5-14-8-4-9(15(18)19)7(13)3-6(8)11(10)16/h3-5H,2H2,1H3,(H,14,16)
InChIKeyIHPSBGPPCYHDDF-UHFFFAOYSA-N
XLogP2.11
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
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

(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
ethane;7-ethoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
CID 144800132
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851

Frequently Asked Questions

What is the IUPAC name of ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate?
The IUPAC name of ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate (CID 70024445) is ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate.
What is the SMILES notation for ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate?
The canonical SMILES for ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate is CCOC(=O)Oc1c[nH]c2cc([N+](=O)[O-])c(F)cc2c1=O.
What is the InChIKey of ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate?
The InChIKey is IHPSBGPPCYHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O6/c1-2-20-12(17)21-10-5-14-8-4-9(15(18)19)7(13)3-6(8)11(10)16/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate?
ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate has a molecular weight of 296.21 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate is sourced from PubChem (CID 70024445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).