(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione

C12H10N2O3 — CID 170989424

IUPAC(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione
SMILESO=C1C=C2Nc3c(O)cccc3C(=O)C[C@@H]2N1
InChIInChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1
InChIKeyNOBHIGNNRJLKNB-ZETCQYMHSA-N
MW230.22 g/mol
LogP0.77
Rot. Bonds

About (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione

(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione (PubChem CID 170989424) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione.

Molecular Properties

Compound Name(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione
PubChem CID170989424
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione
SMILESO=C1C=C2Nc3c(O)cccc3C(=O)C[C@@H]2N1
InChIInChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1
InChIKeyNOBHIGNNRJLKNB-ZETCQYMHSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione?
The IUPAC name of (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione (CID 170989424) is (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione.
What is the SMILES notation for (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione?
The canonical SMILES for (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione is O=C1C=C2Nc3c(O)cccc3C(=O)C[C@@H]2N1.
What is the InChIKey of (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione?
The InChIKey is NOBHIGNNRJLKNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1.
What are the key properties of (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione?
(3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione has a molecular weight of 230.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-9-hydroxy-3,3a,4,10-tetrahydropyrrolo[3,2-b][1]benzazepine-2,5-dione is sourced from PubChem (CID 170989424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).