7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C8H11N3O4 — CID 45036116

IUPAC7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC(=O)C2CCC([N+](=O)[O-])CC2N1
InChIInChI=1S/C8H11N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h4-6H,1-3H2,(H2,9,10,12,13)
InChIKeyAYOAFTCKADXJNQ-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.36
Rot. Bonds1

About 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 45036116) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID45036116
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC(=O)C2CCC([N+](=O)[O-])CC2N1
InChIInChI=1S/C8H11N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h4-6H,1-3H2,(H2,9,10,12,13)
InChIKeyAYOAFTCKADXJNQ-UHFFFAOYSA-N
XLogP-0.36
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.36
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

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(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
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4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
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4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
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(5R)-5-[(2S)-pyrrolidin-2-yl]imidazolidine-2,4-dione
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(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
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(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 45036116) is 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC(=O)C2CCC([N+](=O)[O-])CC2N1.
What is the InChIKey of 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is AYOAFTCKADXJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h4-6H,1-3H2,(H2,9,10,12,13).
What are the key properties of 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 45036116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).