3-butyl-6-nitro-1H-quinazoline-2,4-dione

C12H13N3O4 — CID 101422507

IUPAC3-butyl-6-nitro-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H13N3O4/c1-2-3-6-14-11(16)9-7-8(15(18)19)4-5-10(9)13-12(14)17/h4-5,7H,2-3,6H2,1H3,(H,13,17)
InChIKeyUPRIWBVRSZOQOV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.40
Rot. Bonds4

About 3-butyl-6-nitro-1H-quinazoline-2,4-dione

3-butyl-6-nitro-1H-quinazoline-2,4-dione (PubChem CID 101422507) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-butyl-6-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-nitro-1H-quinazoline-2,4-dione
PubChem CID101422507
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-butyl-6-nitro-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H13N3O4/c1-2-3-6-14-11(16)9-7-8(15(18)19)4-5-10(9)13-12(14)17/h4-5,7H,2-3,6H2,1H3,(H,13,17)
InChIKeyUPRIWBVRSZOQOV-UHFFFAOYSA-N
XLogP1.40
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.40
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'}

Analyze 3-butyl-6-nitro-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409
3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886530
3-butyl-6-morpholin-4-yl-1H-quinazoline-2,4-dione
CID 6426241
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
CID 2330837
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one
CID 90670715
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-nitro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-butyl-6-nitro-1H-quinazoline-2,4-dione (CID 101422507) is 3-butyl-6-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-6-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-6-nitro-1H-quinazoline-2,4-dione is CCCCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-butyl-6-nitro-1H-quinazoline-2,4-dione?
The InChIKey is UPRIWBVRSZOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-3-6-14-11(16)9-7-8(15(18)19)4-5-10(9)13-12(14)17/h4-5,7H,2-3,6H2,1H3,(H,13,17).
What are the key properties of 3-butyl-6-nitro-1H-quinazoline-2,4-dione?
3-butyl-6-nitro-1H-quinazoline-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 101422507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).