fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate

C13H13FN2O4 — CID 143559161

IUPACfluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate
SMILESCC(C)(C(=O)OF)C1=Cc2cc([N+](=O)[O-])ccc2NC1
InChIInChI=1S/C13H13FN2O4/c1-13(2,12(17)20-14)9-5-8-6-10(16(18)19)3-4-11(8)15-7-9/h3-6,15H,7H2,1-2H3
InChIKeyCRCGUFIQBOQDEY-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.86
Rot. Bonds3

About fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate

fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate (PubChem CID 143559161) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate.

Molecular Properties

Compound Namefluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate
PubChem CID143559161
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Namefluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate
SMILESCC(C)(C(=O)OF)C1=Cc2cc([N+](=O)[O-])ccc2NC1
InChIInChI=1S/C13H13FN2O4/c1-13(2,12(17)20-14)9-5-8-6-10(16(18)19)3-4-11(8)15-7-9/h3-6,15H,7H2,1-2H3
InChIKeyCRCGUFIQBOQDEY-UHFFFAOYSA-N
XLogP2.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate?
The IUPAC name of fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate (CID 143559161) is fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate.
What is the SMILES notation for fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate?
The canonical SMILES for fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate is CC(C)(C(=O)OF)C1=Cc2cc([N+](=O)[O-])ccc2NC1.
What is the InChIKey of fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate?
The InChIKey is CRCGUFIQBOQDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-13(2,12(17)20-14)9-5-8-6-10(16(18)19)3-4-11(8)15-7-9/h3-6,15H,7H2,1-2H3.
What are the key properties of fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate?
fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate has a molecular weight of 280.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-methyl-2-(6-nitro-1,2-dihydroquinolin-3-yl)propanoate is sourced from PubChem (CID 143559161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).