6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one

C21H14ClN3O4 — CID 141243435

IUPAC6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=CC(c2cccnc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClN3O4/c22-16-5-3-14(4-6-16)20-12-19(15-2-1-11-23-13-15)24(21(26)29-20)17-7-9-18(10-8-17)25(27)28/h1-13,19H
InChIKeyJQLQRJAQCUBZAH-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.38
Rot. Bonds4

About 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one

6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one (PubChem CID 141243435) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one
PubChem CID141243435
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)=CC(c2cccnc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClN3O4/c22-16-5-3-14(4-6-16)20-12-19(15-2-1-11-23-13-15)24(21(26)29-20)17-7-9-18(10-8-17)25(27)28/h1-13,19H
InChIKeyJQLQRJAQCUBZAH-UHFFFAOYSA-N
XLogP5.38
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.38
H-Bond Donors ≤ 50
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 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one (CID 141243435) is 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one is O=C1OC(c2ccc(Cl)cc2)=CC(c2cccnc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one?
The InChIKey is JQLQRJAQCUBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-16-5-3-14(4-6-16)20-12-19(15-2-1-11-23-13-15)24(21(26)29-20)17-7-9-18(10-8-17)25(27)28/h1-13,19H.
What are the key properties of 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one?
6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one has a molecular weight of 407.81 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one is sourced from PubChem (CID 141243435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).