2H-benzotriazol-5-yl propanoate

C9H9N3O2 — CID 175838665

IUPAC2H-benzotriazol-5-yl propanoate
SMILESCCC(=O)Oc1ccc2n[nH]nc2c1
InChIInChI=1S/C9H9N3O2/c1-2-9(13)14-6-3-4-7-8(5-6)11-12-10-7/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeyDKUUXFVQSWVRON-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.27
Rot. Bonds2

About 2H-benzotriazol-5-yl propanoate

2H-benzotriazol-5-yl propanoate (PubChem CID 175838665) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl propanoate.

Molecular Properties

Compound Name2H-benzotriazol-5-yl propanoate
PubChem CID175838665
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2H-benzotriazol-5-yl propanoate
SMILESCCC(=O)Oc1ccc2n[nH]nc2c1
InChIInChI=1S/C9H9N3O2/c1-2-9(13)14-6-3-4-7-8(5-6)11-12-10-7/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeyDKUUXFVQSWVRON-UHFFFAOYSA-N
XLogP1.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2H-benzotriazol-5-yl) decanedioate
CID 134605759
2H-benzotriazol-5-yl benzoate
CID 20670774
5-butoxy-2H-benzotriazole
CID 14093895
(4-bromo-3-hydroxyphenyl) propanoate
CID 101452598
(7-methylnaphthalen-2-yl) propanoate
CID 23046881
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
phenyl propanoate
CID 161258381
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
(4-propanoylphenyl) propanoate
CID 19170728
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845
(4-amino-3-propanoylphenyl) propanoate
CID 54010386

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl propanoate?
The IUPAC name of 2H-benzotriazol-5-yl propanoate (CID 175838665) is 2H-benzotriazol-5-yl propanoate.
What is the SMILES notation for 2H-benzotriazol-5-yl propanoate?
The canonical SMILES for 2H-benzotriazol-5-yl propanoate is CCC(=O)Oc1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-5-yl propanoate?
The InChIKey is DKUUXFVQSWVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-9(13)14-6-3-4-7-8(5-6)11-12-10-7/h3-5H,2H2,1H3,(H,10,11,12).
What are the key properties of 2H-benzotriazol-5-yl propanoate?
2H-benzotriazol-5-yl propanoate has a molecular weight of 191.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl propanoate is sourced from PubChem (CID 175838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).