ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate

C12H13N3O2 — CID 170796295

IUPACethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)5-3-4-9-6-7-10-11(8-9)14-15-13-10/h3-4,6-8H,2,5H2,1H3,(H,13,14,15)
InChIKeySXHILRWWTYRIBL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate

ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate (PubChem CID 170796295) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
PubChem CID170796295
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)5-3-4-9-6-7-10-11(8-9)14-15-13-10/h3-4,6-8H,2,5H2,1H3,(H,13,14,15)
InChIKeySXHILRWWTYRIBL-UHFFFAOYSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate
CID 170796345
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
ethyl 4-isoquinolin-6-ylbut-3-enoate
CID 170796328
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate?
The IUPAC name of ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate (CID 170796295) is ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate is CCOC(=O)CC=Cc1ccc2n[nH]nc2c1.
What is the InChIKey of ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate?
The InChIKey is SXHILRWWTYRIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)5-3-4-9-6-7-10-11(8-9)14-15-13-10/h3-4,6-8H,2,5H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate?
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate is sourced from PubChem (CID 170796295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).