3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione

C14H18N2O2 — CID 143039857

IUPAC3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESC/C=C\C1=C(/C=C\C)C(=O)N2CCCC2C(=O)N1
InChIInChI=1S/C14H18N2O2/c1-3-6-10-11(7-4-2)15-13(17)12-8-5-9-16(12)14(10)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17)/b6-3-,7-4-
InChIKeyILSVNMCRKHAFOZ-VKOMYYDGSA-N
MW246.31 g/mol
LogP1.51
Rot. Bonds2

About 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione

3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 143039857) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID143039857
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESC/C=C\C1=C(/C=C\C)C(=O)N2CCCC2C(=O)N1
InChIInChI=1S/C14H18N2O2/c1-3-6-10-11(7-4-2)15-13(17)12-8-5-9-16(12)14(10)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17)/b6-3-,7-4-
InChIKeyILSVNMCRKHAFOZ-VKOMYYDGSA-N
XLogP1.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

3-[3-ethyl-5-oxo-4-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 171627610
(5R)-6-ethylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 67830163
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
3-[4-methyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 155296764
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
CID 143528648
(3R)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]piperidine-2,6-dione
CID 130441981
(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 101368903
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
3-[5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 156712076
3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 165342590

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 143039857) is 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione is C/C=C\C1=C(/C=C\C)C(=O)N2CCCC2C(=O)N1.
What is the InChIKey of 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is ILSVNMCRKHAFOZ-VKOMYYDGSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-6-10-11(7-4-2)15-13(17)12-8-5-9-16(12)14(10)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17)/b6-3-,7-4-.
What are the key properties of 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(Z)-prop-1-enyl]-7,8,9,9a-tetrahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 143039857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).