5-nitro-3-phenyl-2H-1,4-benzoxazine

C14H10N2O3 — CID 90409179

IUPAC5-nitro-3-phenyl-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc2c1N=C(c1ccccc1)CO2
InChIInChI=1S/C14H10N2O3/c17-16(18)12-7-4-8-13-14(12)15-11(9-19-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyYUWOKNAWTGHJCW-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.11
Rot. Bonds2

About 5-nitro-3-phenyl-2H-1,4-benzoxazine

5-nitro-3-phenyl-2H-1,4-benzoxazine (PubChem CID 90409179) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-nitro-3-phenyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-nitro-3-phenyl-2H-1,4-benzoxazine
PubChem CID90409179
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name5-nitro-3-phenyl-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc2c1N=C(c1ccccc1)CO2
InChIInChI=1S/C14H10N2O3/c17-16(18)12-7-4-8-13-14(12)15-11(9-19-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyYUWOKNAWTGHJCW-UHFFFAOYSA-N
XLogP3.11
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.11
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 5-nitro-3-phenyl-2H-1,4-benzoxazine?
The IUPAC name of 5-nitro-3-phenyl-2H-1,4-benzoxazine (CID 90409179) is 5-nitro-3-phenyl-2H-1,4-benzoxazine.
What is the SMILES notation for 5-nitro-3-phenyl-2H-1,4-benzoxazine?
The canonical SMILES for 5-nitro-3-phenyl-2H-1,4-benzoxazine is O=[N+]([O-])c1cccc2c1N=C(c1ccccc1)CO2.
What is the InChIKey of 5-nitro-3-phenyl-2H-1,4-benzoxazine?
The InChIKey is YUWOKNAWTGHJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c17-16(18)12-7-4-8-13-14(12)15-11(9-19-13)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 5-nitro-3-phenyl-2H-1,4-benzoxazine?
5-nitro-3-phenyl-2H-1,4-benzoxazine has a molecular weight of 254.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-2H-1,4-benzoxazine is sourced from PubChem (CID 90409179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).