(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile

C13H11N5O2 — CID 98666753

IUPAC(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H11N5O2/c1-8(15)10(6-14)12(19)7-18-13(20)9-4-2-3-5-11(9)16-17-18/h2-5H,7,15H2,1H3/b10-8-
InChIKeyINTCMYMRTZDIPT-NTMALXAHSA-N
MW269.26 g/mol
LogP0.12
Rot. Bonds3

About (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile

(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile (PubChem CID 98666753) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
PubChem CID98666753
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H11N5O2/c1-8(15)10(6-14)12(19)7-18-13(20)9-4-2-3-5-11(9)16-17-18/h2-5H,7,15H2,1H3/b10-8-
InChIKeyINTCMYMRTZDIPT-NTMALXAHSA-N
XLogP0.12
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98410966
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile (CID 98666753) is (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile is C/C(N)=C(\C#N)C(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile?
The InChIKey is INTCMYMRTZDIPT-NTMALXAHSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8(15)10(6-14)12(19)7-18-13(20)9-4-2-3-5-11(9)16-17-18/h2-5H,7,15H2,1H3/b10-8-.
What are the key properties of (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile has a molecular weight of 269.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile is sourced from PubChem (CID 98666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).