4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine

C16H14N2O3 — CID 3650338

IUPAC4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine
SMILESCCC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C16H14N2O3/c1-2-15-13-5-3-4-6-14(13)17-16(21-15)11-7-9-12(10-8-11)18(19)20/h3-10,15H,2H2,1H3
InChIKeyDOHZITNPBBDZMT-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.15
Rot. Bonds3

About 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine

4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine (PubChem CID 3650338) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine.

Molecular Properties

Compound Name4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine
PubChem CID3650338
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine
SMILESCCC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C16H14N2O3/c1-2-15-13-5-3-4-6-14(13)17-16(21-15)11-7-9-12(10-8-11)18(19)20/h3-10,15H,2H2,1H3
InChIKeyDOHZITNPBBDZMT-UHFFFAOYSA-N
XLogP4.15
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine?
The IUPAC name of 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine (CID 3650338) is 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine.
What is the SMILES notation for 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine?
The canonical SMILES for 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine is CCC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21.
What is the InChIKey of 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine?
The InChIKey is DOHZITNPBBDZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-2-15-13-5-3-4-6-14(13)17-16(21-15)11-7-9-12(10-8-11)18(19)20/h3-10,15H,2H2,1H3.
What are the key properties of 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine?
4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine has a molecular weight of 282.30 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine is sourced from PubChem (CID 3650338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).