6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one

C14H9N3O6 — CID 30405

IUPAC6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2OCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O6/c18-14-12-7-11(17(21)22)5-6-13(12)23-8-15(14)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2
InChIKeyNMRGMQIPAOLIDS-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.50
Rot. Bonds3

About 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one

6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one (PubChem CID 30405) has the molecular formula C14H9N3O6 and a molecular weight of 315.24 g/mol. Its IUPAC name is 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
PubChem CID30405
Molecular FormulaC14H9N3O6
Molecular Weight315.24 g/mol
Exact Mass315.05
IUPAC Name6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2OCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O6/c18-14-12-7-11(17(21)22)5-6-13(12)23-8-15(14)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2
InChIKeyNMRGMQIPAOLIDS-UHFFFAOYSA-N
XLogP2.50
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one (CID 30405) is 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one is O=C1c2cc([N+](=O)[O-])ccc2OCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The InChIKey is NMRGMQIPAOLIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6/c18-14-12-7-11(17(21)22)5-6-13(12)23-8-15(14)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2.
What are the key properties of 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one has a molecular weight of 315.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 30405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).