(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione

C16H17NO3 — CID 162648346

IUPAC(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
SMILESC=C1C(=O)N(C(C)=O)[C@@H]2C3=CC(=O)CC3=C(C)CC[C@@H]12
InChIInChI=1S/C16H17NO3/c1-8-4-5-12-9(2)16(20)17(10(3)18)15(12)14-7-11(19)6-13(8)14/h7,12,15H,2,4-6H2,1,3H3/t12-,15-/m0/s1
InChIKeyJCPITAKUJXIWJK-WFASDCNBSA-N
MW271.32 g/mol
LogP1.93
Rot. Bonds

About (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione

(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione (PubChem CID 162648346) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione.

Molecular Properties

Compound Name(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
PubChem CID162648346
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
SMILESC=C1C(=O)N(C(C)=O)[C@@H]2C3=CC(=O)CC3=C(C)CC[C@@H]12
InChIInChI=1S/C16H17NO3/c1-8-4-5-12-9(2)16(20)17(10(3)18)15(12)14-7-11(19)6-13(8)14/h7,12,15H,2,4-6H2,1,3H3/t12-,15-/m0/s1
InChIKeyJCPITAKUJXIWJK-WFASDCNBSA-N
XLogP1.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione?
The IUPAC name of (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione (CID 162648346) is (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione.
What is the SMILES notation for (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione?
The canonical SMILES for (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione is C=C1C(=O)N(C(C)=O)[C@@H]2C3=CC(=O)CC3=C(C)CC[C@@H]12.
What is the InChIKey of (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione?
The InChIKey is JCPITAKUJXIWJK-WFASDCNBSA-N. The full InChI is InChI=1S/C16H17NO3/c1-8-4-5-12-9(2)16(20)17(10(3)18)15(12)14-7-11(19)6-13(8)14/h7,12,15H,2,4-6H2,1,3H3/t12-,15-/m0/s1.
What are the key properties of (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione?
(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione has a molecular weight of 271.32 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione is sourced from PubChem (CID 162648346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).