8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one

C12H8N4O3 — CID 174637819

IUPAC8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c([N+](=O)[O-])ccc(-n3cccc3)c12
InChIInChI=1S/C12H8N4O3/c17-12-10-8(15-5-1-2-6-15)3-4-9(16(18)19)11(10)13-7-14-12/h1-7H,(H,13,14,17)
InChIKeyWPYCMKUVTJQYNQ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.62
Rot. Bonds2

About 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one

8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one (PubChem CID 174637819) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
PubChem CID174637819
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c([N+](=O)[O-])ccc(-n3cccc3)c12
InChIInChI=1S/C12H8N4O3/c17-12-10-8(15-5-1-2-6-15)3-4-9(16(18)19)11(10)13-7-14-12/h1-7H,(H,13,14,17)
InChIKeyWPYCMKUVTJQYNQ-UHFFFAOYSA-N
XLogP1.62
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-pyrrol-1-yl-3H-quinazolin-4-one?
The IUPAC name of 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one (CID 174637819) is 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one is O=c1[nH]cnc2c([N+](=O)[O-])ccc(-n3cccc3)c12.
What is the InChIKey of 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one?
The InChIKey is WPYCMKUVTJQYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12-10-8(15-5-1-2-6-15)3-4-9(16(18)19)11(10)13-7-14-12/h1-7H,(H,13,14,17).
What are the key properties of 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one?
8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one has a molecular weight of 256.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 174637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).