4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine

C10H9N5O3 — CID 59410535

IUPAC4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2-n2nnnc21
InChIInChI=1S/C10H9N5O3/c1-10(2)9-11-12-13-14(9)7-5-6(15(16)17)3-4-8(7)18-10/h3-5H,1-2H3
InChIKeyKGWXHBFMXRWWCA-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.20
Rot. Bonds1

About 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine

4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine (PubChem CID 59410535) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
PubChem CID59410535
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2-n2nnnc21
InChIInChI=1S/C10H9N5O3/c1-10(2)9-11-12-13-14(9)7-5-6(15(16)17)3-4-8(7)18-10/h3-5H,1-2H3
InChIKeyKGWXHBFMXRWWCA-UHFFFAOYSA-N
XLogP1.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine 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

4,4-Difluoro-8-nitro-4h-benzo[b]tetrazolo[1,5-d][1,4]oxazine
CID 59410517
4,4-Difluoro-4h-benzo[b]tetrazolo[1,5-d][1,4]oxazin-8-amine
CID 59410522
4,4-dimethyl-6-fluoro-4H-benzo[b]tetrazolo[1,5-d][1,4]oxazin-8-amine
CID 86704468
4,4-dimethyl-6-fluoro-8-nitro-4H-benzo[b]tetrazolo[1,5-d][1,4]oxazine
CID 90437675
4-Fluoro-4-methyltetrazolo[5,1-c][1,4]benzoxazin-8-amine
CID 118370603
7-Fluoro-4,4-dimethyltetrazolo[5,1-c][1,4]benzoxazin-8-amine
CID 129252376
1-[1-(2-Methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone
CID 86012997
4H-tetrazolo[5,1-c][1,4]benzoxazine
CID 14900504
8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine
CID 14900509
8-Nitrospiro[benzo[b]tetrazolo[1,5-d][1,4]oxazine-4,1'-cyclobutane]
CID 59410523
Spiro[benzo[b]tetrazolo[1,5-d][1,4]oxazine-4,1'-cyclobutan]-8-amine
CID 59410526
4H-Benzo[b]tetrazolo[1,5-d][1,4]oxazin-8-amine
CID 59410530

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The IUPAC name of 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine (CID 59410535) is 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine is CC1(C)Oc2ccc([N+](=O)[O-])cc2-n2nnnc21.
What is the InChIKey of 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The InChIKey is KGWXHBFMXRWWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-10(2)9-11-12-13-14(9)7-5-6(15(16)17)3-4-8(7)18-10/h3-5H,1-2H3.
What are the key properties of 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine has a molecular weight of 247.21 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 59410535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).