(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione

C12H11NO3 — CID 101393758

IUPAC(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2Cc3ccccc3O[C@H]2C1=O
InChIInChI=1S/C12H11NO3/c1-13-11(14)8-6-7-4-2-3-5-9(7)16-10(8)12(13)15/h2-5,8,10H,6H2,1H3/t8-,10+/m0/s1
InChIKeyGPJFDSRUKQBOBD-WCBMZHEXSA-N
MW217.22 g/mol
LogP0.60
Rot. Bonds

About (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione

(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 101393758) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione
PubChem CID101393758
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2Cc3ccccc3O[C@H]2C1=O
InChIInChI=1S/C12H11NO3/c1-13-11(14)8-6-7-4-2-3-5-9(7)16-10(8)12(13)15/h2-5,8,10H,6H2,1H3/t8-,10+/m0/s1
InChIKeyGPJFDSRUKQBOBD-WCBMZHEXSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione with MolForge

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Related Compounds

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CID 116990987
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione (CID 101393758) is (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2Cc3ccccc3O[C@H]2C1=O.
What is the InChIKey of (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is GPJFDSRUKQBOBD-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H11NO3/c1-13-11(14)8-6-7-4-2-3-5-9(7)16-10(8)12(13)15/h2-5,8,10H,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione?
(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 217.22 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 101393758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).