8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline

C18H16F2N4O5 — CID 159216433

IUPAC8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline
SMILESO=C1CCc2cc([N+](=O)[O-])cc(F)c2N1.O=[N+]([O-])c1cc(F)c2c(c1)CCCN2
InChIInChI=1S/C9H7FN2O3.C9H9FN2O2/c10-7-4-6(12(14)15)3-5-1-2-8(13)11-9(5)7;10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8/h3-4H,1-2H2,(H,11,13);4-5,11H,1-3H2
InChIKeyKRDBESQRZLNDRC-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.71
Rot. Bonds2

About 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline

8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline (PubChem CID 159216433) has the molecular formula C18H16F2N4O5 and a molecular weight of 406.35 g/mol. Its IUPAC name is 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline
PubChem CID159216433
Molecular FormulaC18H16F2N4O5
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline
SMILESO=C1CCc2cc([N+](=O)[O-])cc(F)c2N1.O=[N+]([O-])c1cc(F)c2c(c1)CCCN2
InChIInChI=1S/C9H7FN2O3.C9H9FN2O2/c10-7-4-6(12(14)15)3-5-1-2-8(13)11-9(5)7;10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8/h3-4H,1-2H2,(H,11,13);4-5,11H,1-3H2
InChIKeyKRDBESQRZLNDRC-UHFFFAOYSA-N
XLogP3.71
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
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 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline (CID 159216433) is 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline is O=C1CCc2cc([N+](=O)[O-])cc(F)c2N1.O=[N+]([O-])c1cc(F)c2c(c1)CCCN2.
What is the InChIKey of 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline?
The InChIKey is KRDBESQRZLNDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O3.C9H9FN2O2/c10-7-4-6(12(14)15)3-5-1-2-8(13)11-9(5)7;10-8-5-7(12(13)14)4-6-2-1-3-11-9(6)8/h3-4H,1-2H2,(H,11,13);4-5,11H,1-3H2.
What are the key properties of 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline?
8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline has a molecular weight of 406.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one;8-fluoro-6-nitro-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159216433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).