6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

C22H10N4O8 — CID 18432267

IUPAC6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4c(=O)o3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H10N4O8/c27-21-15-9-13(25(29)30)5-7-17(15)23-19(33-21)11-1-2-12(4-3-11)20-24-18-8-6-14(26(31)32)10-16(18)22(28)34-20/h1-10H
InChIKeyGRIIOKFZPFIJRM-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.84
Rot. Bonds4

About 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 18432267) has the molecular formula C22H10N4O8 and a molecular weight of 458.34 g/mol. Its IUPAC name is 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
PubChem CID18432267
Molecular FormulaC22H10N4O8
Molecular Weight458.34 g/mol
Exact Mass458.05
IUPAC Name6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4c(=O)o3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H10N4O8/c27-21-15-9-13(25(29)30)5-7-17(15)23-19(33-21)11-1-2-12(4-3-11)20-24-18-8-6-14(26(31)32)10-16(18)22(28)34-20/h1-10H
InChIKeyGRIIOKFZPFIJRM-UHFFFAOYSA-N
XLogP3.84
TPSA172.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (CID 18432267) is 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4c(=O)o3)cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is GRIIOKFZPFIJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4O8/c27-21-15-9-13(25(29)30)5-7-17(15)23-19(33-21)11-1-2-12(4-3-11)20-24-18-8-6-14(26(31)32)10-16(18)22(28)34-20/h1-10H.
What are the key properties of 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 458.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[4-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 18432267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).