8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione

C11H8N4O4 — CID 919000

IUPAC8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
SMILESO=C1CCn2c(nc3ccc([N+](=O)[O-])cc3c2=O)N1
InChIInChI=1S/C11H8N4O4/c16-9-3-4-14-10(17)7-5-6(15(18)19)1-2-8(7)12-11(14)13-9/h1-2,5H,3-4H2,(H,12,13,16)
InChIKeyGMVOZMBHJWQNBH-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.65
Rot. Bonds1

About 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione

8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione (PubChem CID 919000) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
PubChem CID919000
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
SMILESO=C1CCn2c(nc3ccc([N+](=O)[O-])cc3c2=O)N1
InChIInChI=1S/C11H8N4O4/c16-9-3-4-14-10(17)7-5-6(15(18)19)1-2-8(7)12-11(14)13-9/h1-2,5H,3-4H2,(H,12,13,16)
InChIKeyGMVOZMBHJWQNBH-UHFFFAOYSA-N
XLogP0.65
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione?
The IUPAC name of 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione (CID 919000) is 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione.
What is the SMILES notation for 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione?
The canonical SMILES for 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione is O=C1CCn2c(nc3ccc([N+](=O)[O-])cc3c2=O)N1.
What is the InChIKey of 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione?
The InChIKey is GMVOZMBHJWQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-9-3-4-14-10(17)7-5-6(15(18)19)1-2-8(7)12-11(14)13-9/h1-2,5H,3-4H2,(H,12,13,16).
What are the key properties of 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione?
8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione has a molecular weight of 260.21 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione is sourced from PubChem (CID 919000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).