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

C14H8N2O4 — CID 542784

IUPAC2-(4-nitrophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C14H8N2O4/c17-14-11-3-1-2-4-12(11)15-13(20-14)9-5-7-10(8-6-9)16(18)19/h1-8H
InChIKeyWDCDVVORESXHQH-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.76
Rot. Bonds2

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

2-(4-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 542784) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID542784
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-(4-nitrophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C14H8N2O4/c17-14-11-3-1-2-4-12(11)15-13(20-14)9-5-7-10(8-6-9)16(18)19/h1-8H
InChIKeyWDCDVVORESXHQH-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-nitrophenyl)-3,1-benzoxazin-4-one (CID 542784) is 2-(4-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-nitrophenyl)-3,1-benzoxazin-4-one is O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.
What is the InChIKey of 2-(4-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is WDCDVVORESXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-14-11-3-1-2-4-12(11)15-13(20-14)9-5-7-10(8-6-9)16(18)19/h1-8H.
What are the key properties of 2-(4-nitrophenyl)-3,1-benzoxazin-4-one?
2-(4-nitrophenyl)-3,1-benzoxazin-4-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 2-(4-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 542784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).