2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile

C20H14F2N4O3 — CID 133435189

IUPAC2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC2c2ccc(F)c(F)c2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14F2N4O3/c21-15-3-1-11(7-16(15)22)20-18(5-6-29-20)25-19-8-12(10-23)14-9-13(26(27)28)2-4-17(14)24-19/h1-4,7-9,18,20H,5-6H2,(H,24,25)
InChIKeyIBRYGAMICXDDTP-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.23
Rot. Bonds4

About 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile

2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133435189) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133435189
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCOC2c2ccc(F)c(F)c2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14F2N4O3/c21-15-3-1-11(7-16(15)22)20-18(5-6-29-20)25-19-8-12(10-23)14-9-13(26(27)28)2-4-17(14)24-19/h1-4,7-9,18,20H,5-6H2,(H,24,25)
InChIKeyIBRYGAMICXDDTP-UHFFFAOYSA-N
XLogP4.23
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile (CID 133435189) is 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(NC2CCOC2c2ccc(F)c(F)c2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is IBRYGAMICXDDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c21-15-3-1-11(7-16(15)22)20-18(5-6-29-20)25-19-8-12(10-23)14-9-13(26(27)28)2-4-17(14)24-19/h1-4,7-9,18,20H,5-6H2,(H,24,25).
What are the key properties of 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 396.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133435189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).