2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one

C12H14N4O5 — CID 126842678

IUPAC2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one
SMILESCCC1(CC)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N1
InChIInChI=1S/C12H14N4O5/c1-3-12(4-2)13-10-8(11(17)14-12)5-7(15(18)19)6-9(10)16(20)21/h5-6,13H,3-4H2,1-2H3,(H,14,17)
InChIKeySBSGKIHMXURDSI-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.17
Rot. Bonds4

About 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one

2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one (PubChem CID 126842678) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one
PubChem CID126842678
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one
SMILESCCC1(CC)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N1
InChIInChI=1S/C12H14N4O5/c1-3-12(4-2)13-10-8(11(17)14-12)5-7(15(18)19)6-9(10)16(20)21/h5-6,13H,3-4H2,1-2H3,(H,14,17)
InChIKeySBSGKIHMXURDSI-UHFFFAOYSA-N
XLogP2.17
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one (CID 126842678) is 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one is CCC1(CC)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N1.
What is the InChIKey of 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one?
The InChIKey is SBSGKIHMXURDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-3-12(4-2)13-10-8(11(17)14-12)5-7(15(18)19)6-9(10)16(20)21/h5-6,13H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one?
2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one has a molecular weight of 294.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6,8-dinitro-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 126842678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).