2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one

C17H12F2N2O3 — CID 141070799

IUPAC2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one
SMILESO=C1CC(CCc2cccc(F)c2F)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12F2N2O3/c18-14-3-1-2-10(17(14)19)4-5-11-8-16(22)13-7-6-12(21(23)24)9-15(13)20-11/h1-3,6-7,9H,4-5,8H2
InChIKeyFUEFBQGCCURCEH-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.16
Rot. Bonds4

About 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one

2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one (PubChem CID 141070799) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one
PubChem CID141070799
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one
SMILESO=C1CC(CCc2cccc(F)c2F)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12F2N2O3/c18-14-3-1-2-10(17(14)19)4-5-11-8-16(22)13-7-6-12(21(23)24)9-15(13)20-11/h1-3,6-7,9H,4-5,8H2
InChIKeyFUEFBQGCCURCEH-UHFFFAOYSA-N
XLogP4.16
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene
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2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
CID 90126367
CID 90126367
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CID 46314596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one?
The IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one (CID 141070799) is 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one.
What is the SMILES notation for 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one?
The canonical SMILES for 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one is O=C1CC(CCc2cccc(F)c2F)=Nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one?
The InChIKey is FUEFBQGCCURCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c18-14-3-1-2-10(17(14)19)4-5-11-8-16(22)13-7-6-12(21(23)24)9-15(13)20-11/h1-3,6-7,9H,4-5,8H2.
What are the key properties of 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one?
2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one has a molecular weight of 330.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluorophenyl)ethyl]-7-nitro-3H-quinolin-4-one is sourced from PubChem (CID 141070799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).