3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione

C15H16N2O3 — CID 145225150

IUPAC3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione
SMILESC=CC1=C(C=C)C(=O)N([C@H]2CCC=CN(C)C2=O)C1=O
InChIInChI=1S/C15H16N2O3/c1-4-10-11(5-2)14(19)17(13(10)18)12-8-6-7-9-16(3)15(12)20/h4-5,7,9,12H,1-2,6,8H2,3H3/t12-/m0/s1
InChIKeyDENKNMNGCNUAJA-LBPRGKRZSA-N
MW272.30 g/mol
LogP1.16
Rot. Bonds3

About 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione

3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione (PubChem CID 145225150) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione
PubChem CID145225150
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione
SMILESC=CC1=C(C=C)C(=O)N([C@H]2CCC=CN(C)C2=O)C1=O
InChIInChI=1S/C15H16N2O3/c1-4-10-11(5-2)14(19)17(13(10)18)12-8-6-7-9-16(3)15(12)20/h4-5,7,9,12H,1-2,6,8H2,3H3/t12-/m0/s1
InChIKeyDENKNMNGCNUAJA-LBPRGKRZSA-N
XLogP1.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione (CID 145225150) is 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione is C=CC1=C(C=C)C(=O)N([C@H]2CCC=CN(C)C2=O)C1=O.
What is the InChIKey of 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione?
The InChIKey is DENKNMNGCNUAJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-10-11(5-2)14(19)17(13(10)18)12-8-6-7-9-16(3)15(12)20/h4-5,7,9,12H,1-2,6,8H2,3H3/t12-/m0/s1.
What are the key properties of 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione?
3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione has a molecular weight of 272.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-1-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 145225150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).