7-fluoro-3-methyl-1,2,3-benzotriazin-4-one

C8H6FN3O — CID 122431705

IUPAC7-fluoro-3-methyl-1,2,3-benzotriazin-4-one
SMILESCn1nnc2cc(F)ccc2c1=O
InChIInChI=1S/C8H6FN3O/c1-12-8(13)6-3-2-5(9)4-7(6)10-11-12/h2-4H,1H3
InChIKeySMMHJMKUVAVPQZ-UHFFFAOYSA-N
MW179.15 g/mol
LogP0.47
Rot. Bonds

About 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one

7-fluoro-3-methyl-1,2,3-benzotriazin-4-one (PubChem CID 122431705) has the molecular formula C8H6FN3O and a molecular weight of 179.15 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-1,2,3-benzotriazin-4-one
PubChem CID122431705
Molecular FormulaC8H6FN3O
Molecular Weight179.15 g/mol
Exact Mass179.05
IUPAC Name7-fluoro-3-methyl-1,2,3-benzotriazin-4-one
SMILESCn1nnc2cc(F)ccc2c1=O
InChIInChI=1S/C8H6FN3O/c1-12-8(13)6-3-2-5(9)4-7(6)10-11-12/h2-4H,1H3
InChIKeySMMHJMKUVAVPQZ-UHFFFAOYSA-N
XLogP0.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-1,2,3-benzotriazin-4-one
CID 122431911
3-(2-bromoethyl)-7-fluoroquinazolin-4-one
CID 122191245
6-fluoro-2-methylindazole-3-carboxylic acid
CID 84720247
7-fluoro-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117264462
2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 117264428
3-amino-7-fluoro-2-pentylquinazolin-4-one
CID 162716107
3-hydroxy-7-methyl-1,2,3-benzotriazin-4-one
CID 11401090
6-fluoro-1,3-dimethylindazole
CID 59514053
3-(7-fluoro-4-oxoquinazolin-3-yl)propanoic acid
CID 112707958
7-fluoro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 40743657
7-fluoro-3-(3-hydroxyphenyl)-2-methylquinazolin-4-one
CID 166524233
7-fluoro-3-methoxy-2-nonylquinazolin-4-one
CID 155544701

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one (CID 122431705) is 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one is Cn1nnc2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one?
The InChIKey is SMMHJMKUVAVPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O/c1-12-8(13)6-3-2-5(9)4-7(6)10-11-12/h2-4H,1H3.
What are the key properties of 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one?
7-fluoro-3-methyl-1,2,3-benzotriazin-4-one has a molecular weight of 179.15 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 122431705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).