3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine

C20H15ClN2O3 — CID 72697892

IUPAC3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
SMILESO=[N+]([O-])c1cccc(C2Oc3ccccc3CN2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H15ClN2O3/c21-16-8-10-17(11-9-16)22-13-15-4-1-2-7-19(15)26-20(22)14-5-3-6-18(12-14)23(24)25/h1-12,20H,13H2
InChIKeySEMBDVVSTSYZQF-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.35
Rot. Bonds3

About 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine

3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 72697892) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID72697892
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
SMILESO=[N+]([O-])c1cccc(C2Oc3ccccc3CN2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H15ClN2O3/c21-16-8-10-17(11-9-16)22-13-15-4-1-2-7-19(15)26-20(22)14-5-3-6-18(12-14)23(24)25/h1-12,20H,13H2
InChIKeySEMBDVVSTSYZQF-UHFFFAOYSA-N
XLogP5.35
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.35
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-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone
CID 163869671
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 98381913
2-(3-nitrophenyl)-1-phenylimidazolidine
CID 100951360
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
(5R,10bS)-9-chloro-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233086
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 101242890
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine (CID 72697892) is 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine is O=[N+]([O-])c1cccc(C2Oc3ccccc3CN2c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is SEMBDVVSTSYZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-16-8-10-17(11-9-16)22-13-15-4-1-2-7-19(15)26-20(22)14-5-3-6-18(12-14)23(24)25/h1-12,20H,13H2.
What are the key properties of 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine?
3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 366.80 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 72697892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).