(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate

C11H11N3O3 — CID 4524672

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
SMILESCCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O3/c1-2-10(15)17-7-14-11(16)8-5-3-4-6-9(8)12-13-14/h3-6H,2,7H2,1H3
InChIKeyVWEBAIZPADAJAB-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.70
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate (PubChem CID 4524672) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
PubChem CID4524672
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
SMILESCCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O3/c1-2-10(15)17-7-14-11(16)8-5-3-4-6-9(8)12-13-14/h3-6H,2,7H2,1H3
InChIKeyVWEBAIZPADAJAB-UHFFFAOYSA-N
XLogP0.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8983109
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18776069
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536451

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate (CID 4524672) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate is CCC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate?
The InChIKey is VWEBAIZPADAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-10(15)17-7-14-11(16)8-5-3-4-6-9(8)12-13-14/h3-6H,2,7H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate has a molecular weight of 233.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate is sourced from PubChem (CID 4524672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).