3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione

C11H9N5O5 — CID 15750127

IUPAC3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione
SMILESCN1C(=O)Nc2cc([N+](=O)[O-])ccc2C12NC(=O)NC2=O
InChIInChI=1S/C11H9N5O5/c1-15-10(19)12-7-4-5(16(20)21)2-3-6(7)11(15)8(17)13-9(18)14-11/h2-4H,1H3,(H,12,19)(H2,13,14,17,18)
InChIKeyVERGEGRCVIWWNH-UHFFFAOYSA-N
MW291.22 g/mol
LogP0.06
Rot. Bonds1

About 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione

3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione (PubChem CID 15750127) has the molecular formula C11H9N5O5 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione.

Molecular Properties

Compound Name3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione
PubChem CID15750127
Molecular FormulaC11H9N5O5
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC Name3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione
SMILESCN1C(=O)Nc2cc([N+](=O)[O-])ccc2C12NC(=O)NC2=O
InChIInChI=1S/C11H9N5O5/c1-15-10(19)12-7-4-5(16(20)21)2-3-6(7)11(15)8(17)13-9(18)14-11/h2-4H,1H3,(H,12,19)(H2,13,14,17,18)
InChIKeyVERGEGRCVIWWNH-UHFFFAOYSA-N
XLogP0.06
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione?
The IUPAC name of 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione (CID 15750127) is 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione.
What is the SMILES notation for 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione?
The canonical SMILES for 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione is CN1C(=O)Nc2cc([N+](=O)[O-])ccc2C12NC(=O)NC2=O.
What is the InChIKey of 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione?
The InChIKey is VERGEGRCVIWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O5/c1-15-10(19)12-7-4-5(16(20)21)2-3-6(7)11(15)8(17)13-9(18)14-11/h2-4H,1H3,(H,12,19)(H2,13,14,17,18).
What are the key properties of 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione?
3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione has a molecular weight of 291.22 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione is sourced from PubChem (CID 15750127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).