6-nitro-1H-quinazoline-2,4-dione

C8H5N3O4 — CID 816982

IUPAC6-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C8H5N3O4/c12-7-5-3-4(11(14)15)1-2-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
InChIKeyTWJZVXRMXVNSIE-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.12
Rot. Bonds1

About 6-nitro-1H-quinazoline-2,4-dione

6-nitro-1H-quinazoline-2,4-dione (PubChem CID 816982) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 6-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-nitro-1H-quinazoline-2,4-dione
PubChem CID816982
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name6-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C8H5N3O4/c12-7-5-3-4(11(14)15)1-2-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
InChIKeyTWJZVXRMXVNSIE-UHFFFAOYSA-N
XLogP0.12
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1H-quinazoline-2,4-dione?
The IUPAC name of 6-nitro-1H-quinazoline-2,4-dione (CID 816982) is 6-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-nitro-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 6-nitro-1H-quinazoline-2,4-dione?
The InChIKey is TWJZVXRMXVNSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-7-5-3-4(11(14)15)1-2-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13).
What are the key properties of 6-nitro-1H-quinazoline-2,4-dione?
6-nitro-1H-quinazoline-2,4-dione has a molecular weight of 207.15 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 816982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).