N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C16H15N3O5 — CID 11529998

IUPACN-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESC=CCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C16H15N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h2-4,8H,1,5-7H2,(H,17,20)(H,18,21)(H,19,23,24)
InChIKeyJNECYTIVOBXLPC-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.16
Rot. Bonds6

About N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11529998) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11529998
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESC=CCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C16H15N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h2-4,8H,1,5-7H2,(H,17,20)(H,18,21)(H,19,23,24)
InChIKeyJNECYTIVOBXLPC-UHFFFAOYSA-N
XLogP0.16
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11529998) is N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is C=CCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is JNECYTIVOBXLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h2-4,8H,1,5-7H2,(H,17,20)(H,18,21)(H,19,23,24).
What are the key properties of N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 329.31 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11529998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).