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

C8H5N3O4 — CID 3398113

IUPAC7-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
InChIKeyFDAQHIHYBBEDQQ-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.12
Rot. Bonds1

About 7-nitro-1H-quinazoline-2,4-dione

7-nitro-1H-quinazoline-2,4-dione (PubChem CID 3398113) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 7-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-nitro-1H-quinazoline-2,4-dione
PubChem CID3398113
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name7-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
InChIKeyFDAQHIHYBBEDQQ-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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Related Compounds

6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350
7-phenyl-1H-quinazoline-2,4-dione
CID 118641028
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione
CID 90957903
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066339
4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
CID 23300637
4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
CID 23300869
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-nitro-1H-quinazoline-2,4-dione (CID 3398113) is 7-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-nitro-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 7-nitro-1H-quinazoline-2,4-dione?
The InChIKey is FDAQHIHYBBEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13).
What are the key properties of 7-nitro-1H-quinazoline-2,4-dione?
7-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 7-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3398113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).