3-(4-nitrophenyl)-1,4-benzoxazin-2-one

C14H8N2O4 — CID 139215522

IUPAC3-(4-nitrophenyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O4/c17-14-13(9-5-7-10(8-6-9)16(18)19)15-11-3-1-2-4-12(11)20-14/h1-8H
InChIKeyJTTKNPCEQICRIY-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.76
Rot. Bonds2

About 3-(4-nitrophenyl)-1,4-benzoxazin-2-one

3-(4-nitrophenyl)-1,4-benzoxazin-2-one (PubChem CID 139215522) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,4-benzoxazin-2-one
PubChem CID139215522
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name3-(4-nitrophenyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N2O4/c17-14-13(9-5-7-10(8-6-9)16(18)19)15-11-3-1-2-4-12(11)20-14/h1-8H
InChIKeyJTTKNPCEQICRIY-UHFFFAOYSA-N
XLogP2.76
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.76
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'}

Analyze 3-(4-nitrophenyl)-1,4-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-1,4-benzoxazin-2-one
CID 72696232
3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
CID 7068860
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
1-nitrophenoxazin-3-one
CID 56623997
2-(4-nitrophenyl)-1-benzofuran
CID 638459
3-(furan-2-yl)-1,4-benzoxazin-2-one
CID 164680158
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
CID 2979869
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
4-hydroxy-3-[7-(4-nitrophenyl)-1,2-dihydropyrrolo[2,3-g]indazol-8-yl]chromen-2-one
CID 175430641
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1,4-benzoxazin-2-one?
The IUPAC name of 3-(4-nitrophenyl)-1,4-benzoxazin-2-one (CID 139215522) is 3-(4-nitrophenyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(4-nitrophenyl)-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,4-benzoxazin-2-one?
The InChIKey is JTTKNPCEQICRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-14-13(9-5-7-10(8-6-9)16(18)19)15-11-3-1-2-4-12(11)20-14/h1-8H.
What are the key properties of 3-(4-nitrophenyl)-1,4-benzoxazin-2-one?
3-(4-nitrophenyl)-1,4-benzoxazin-2-one has a molecular weight of 268.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 139215522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).