(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C21H21N5O3 — CID 7819480

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C21H21N5O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-22)21(28)29-13-26-20(27)18-7-5-6-8-19(18)23-24-26/h5-8,10-11H,4,9,13H2,1-3H3/b17-11+
InChIKeyGMCDJAPHXTWEDY-GZTJUZNOSA-N
MW391.43 g/mol
LogP2.73
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 7819480) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID7819480
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C21H21N5O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-22)21(28)29-13-26-20(27)18-7-5-6-8-19(18)23-24-26/h5-8,10-11H,4,9,13H2,1-3H3/b17-11+
InChIKeyGMCDJAPHXTWEDY-GZTJUZNOSA-N
XLogP2.73
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 7819480) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCn2nnc3ccccc3c2=O)c1C.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is GMCDJAPHXTWEDY-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-9-25-14(2)10-16(15(25)3)11-17(12-22)21(28)29-13-26-20(27)18-7-5-6-8-19(18)23-24-26/h5-8,10-11H,4,9,13H2,1-3H3/b17-11+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).