4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine

C20H13ClN2O3 — CID 153449224

IUPAC4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccccc1C1=CN(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H13ClN2O3/c21-14-9-11-15(12-10-14)22-13-20(26-19-8-4-3-7-18(19)22)16-5-1-2-6-17(16)23(24)25/h1-13H
InChIKeyLKWVDVBSKIPQEZ-UHFFFAOYSA-N
MW364.79 g/mol
LogP5.78
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine

4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine (PubChem CID 153449224) has the molecular formula C20H13ClN2O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine
PubChem CID153449224
Molecular FormulaC20H13ClN2O3
Molecular Weight364.79 g/mol
Exact Mass364.06
IUPAC Name4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccccc1C1=CN(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H13ClN2O3/c21-14-9-11-15(12-10-14)22-13-20(26-19-8-4-3-7-18(19)22)16-5-1-2-6-17(16)23(24)25/h1-13H
InChIKeyLKWVDVBSKIPQEZ-UHFFFAOYSA-N
XLogP5.78
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.79
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
2-methyl-4-phenyl-1,4-benzoxazine
CID 148646121
11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118356941
2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
1,2,3-trifluoro-4-(2-nitrophenyl)benzene
CID 141419715
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine (CID 153449224) is 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine is O=[N+]([O-])c1ccccc1C1=CN(c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine?
The InChIKey is LKWVDVBSKIPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3/c21-14-9-11-15(12-10-14)22-13-20(26-19-8-4-3-7-18(19)22)16-5-1-2-6-17(16)23(24)25/h1-13H.
What are the key properties of 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine?
4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine has a molecular weight of 364.79 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-nitrophenyl)-1,4-benzoxazine is sourced from PubChem (CID 153449224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).