4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile

C16H9FN4O2 — CID 57311162

IUPAC4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c([N+](=O)[O-])cccc2c1Nc1cccc(F)c1
InChIInChI=1S/C16H9FN4O2/c17-11-3-1-4-12(7-11)20-15-10(8-18)9-19-16-13(15)5-2-6-14(16)21(22)23/h1-7,9H,(H,19,20)
InChIKeyKZIRLBVMHIXNEV-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.90
Rot. Bonds3

About 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile

4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile (PubChem CID 57311162) has the molecular formula C16H9FN4O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile
PubChem CID57311162
Molecular FormulaC16H9FN4O2
Molecular Weight308.27 g/mol
Exact Mass308.07
IUPAC Name4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c([N+](=O)[O-])cccc2c1Nc1cccc(F)c1
InChIInChI=1S/C16H9FN4O2/c17-11-3-1-4-12(7-11)20-15-10(8-18)9-19-16-13(15)5-2-6-14(16)21(22)23/h1-7,9H,(H,19,20)
InChIKeyKZIRLBVMHIXNEV-UHFFFAOYSA-N
XLogP3.90
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.90
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 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile (CID 57311162) is 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile is N#Cc1cnc2c([N+](=O)[O-])cccc2c1Nc1cccc(F)c1.
What is the InChIKey of 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile?
The InChIKey is KZIRLBVMHIXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2/c17-11-3-1-4-12(7-11)20-15-10(8-18)9-19-16-13(15)5-2-6-14(16)21(22)23/h1-7,9H,(H,19,20).
What are the key properties of 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile?
4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile has a molecular weight of 308.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-8-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 57311162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).