2-methyl-5,7-dinitro-4aH-quinazolin-4-one

C9H6N4O5 — CID 78378676

IUPAC2-methyl-5,7-dinitro-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C([N+](=O)[O-])=CC([N+](=O)[O-])=CC2=N1
InChIInChI=1S/C9H6N4O5/c1-4-10-6-2-5(12(15)16)3-7(13(17)18)8(6)9(14)11-4/h2-3,8H,1H3
InChIKeyQYRUUVYFKDLQFJ-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.34
Rot. Bonds2

About 2-methyl-5,7-dinitro-4aH-quinazolin-4-one

2-methyl-5,7-dinitro-4aH-quinazolin-4-one (PubChem CID 78378676) has the molecular formula C9H6N4O5 and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-methyl-5,7-dinitro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-5,7-dinitro-4aH-quinazolin-4-one
PubChem CID78378676
Molecular FormulaC9H6N4O5
Molecular Weight250.17 g/mol
Exact Mass250.03
IUPAC Name2-methyl-5,7-dinitro-4aH-quinazolin-4-one
SMILESCC1=NC(=O)C2C([N+](=O)[O-])=CC([N+](=O)[O-])=CC2=N1
InChIInChI=1S/C9H6N4O5/c1-4-10-6-2-5(12(15)16)3-7(13(17)18)8(6)9(14)11-4/h2-3,8H,1H3
InChIKeyQYRUUVYFKDLQFJ-UHFFFAOYSA-N
XLogP0.34
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-fluoro-6-nitro-4aH-quinazolin-4-one
CID 71304040
2-chloro-6-nitro-4aH-quinazolin-4-one
CID 91617328
7-nitro-4aH-quinazolin-4-one
CID 71304059
6-nitro-4aH-quinazolin-4-one
CID 71650458
2-chloro-7-nitro-4aH-quinazolin-4-one
CID 72733487
6-nitro-2-propyl-4aH-quinazolin-4-one
CID 178186359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,7-dinitro-4aH-quinazolin-4-one?
The IUPAC name of 2-methyl-5,7-dinitro-4aH-quinazolin-4-one (CID 78378676) is 2-methyl-5,7-dinitro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-methyl-5,7-dinitro-4aH-quinazolin-4-one?
The canonical SMILES for 2-methyl-5,7-dinitro-4aH-quinazolin-4-one is CC1=NC(=O)C2C([N+](=O)[O-])=CC([N+](=O)[O-])=CC2=N1.
What is the InChIKey of 2-methyl-5,7-dinitro-4aH-quinazolin-4-one?
The InChIKey is QYRUUVYFKDLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5/c1-4-10-6-2-5(12(15)16)3-7(13(17)18)8(6)9(14)11-4/h2-3,8H,1H3.
What are the key properties of 2-methyl-5,7-dinitro-4aH-quinazolin-4-one?
2-methyl-5,7-dinitro-4aH-quinazolin-4-one has a molecular weight of 250.17 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,7-dinitro-4aH-quinazolin-4-one is sourced from PubChem (CID 78378676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).