6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine

C12H8N4O5 — CID 158966231

IUPAC6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
SMILESO=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2o1.c1cncnc1
InChIInChI=1S/C8H4N2O5.C4H4N2/c11-7-5-3-4(10(13)14)1-2-6(5)15-8(12)9-7;1-2-5-4-6-3-1/h1-3H,(H,9,11,12);1-4H
InChIKeyJNFVGSMYLGPPAM-UHFFFAOYSA-N
MW288.22 g/mol
LogP0.87
Rot. Bonds1

About 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine

6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine (PubChem CID 158966231) has the molecular formula C12H8N4O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine.

Molecular Properties

Compound Name6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
PubChem CID158966231
Molecular FormulaC12H8N4O5
Molecular Weight288.22 g/mol
Exact Mass288.05
IUPAC Name6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
SMILESO=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2o1.c1cncnc1
InChIInChI=1S/C8H4N2O5.C4H4N2/c11-7-5-3-4(10(13)14)1-2-6(5)15-8(12)9-7;1-2-5-4-6-3-1/h1-3H,(H,9,11,12);1-4H
InChIKeyJNFVGSMYLGPPAM-UHFFFAOYSA-N
XLogP0.87
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-1,3-benzoxazine-2,4-dione;pyrimidine?
The IUPAC name of 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine (CID 158966231) is 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine.
What is the SMILES notation for 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine?
The canonical SMILES for 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine is O=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2o1.c1cncnc1.
What is the InChIKey of 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine?
The InChIKey is JNFVGSMYLGPPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O5.C4H4N2/c11-7-5-3-4(10(13)14)1-2-6(5)15-8(12)9-7;1-2-5-4-6-3-1/h1-3H,(H,9,11,12);1-4H.
What are the key properties of 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine?
6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine has a molecular weight of 288.22 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine is sourced from PubChem (CID 158966231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).