(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione

C16H11N3O3 — CID 135583473

IUPAC(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)[C@@H]2C=CC=C[C@H]2C1=O
InChIInChI=1S/C16H11N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-10H,(H,17,18,20)/t9-,10-/m1/s1
InChIKeyYDORDVNVRIDEHO-NXEZZACHSA-N
MW293.28 g/mol
LogP1.07
Rot. Bonds1

About (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione

(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 135583473) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
PubChem CID135583473
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)[C@@H]2C=CC=C[C@H]2C1=O
InChIInChI=1S/C16H11N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-10H,(H,17,18,20)/t9-,10-/m1/s1
InChIKeyYDORDVNVRIDEHO-NXEZZACHSA-N
XLogP1.07
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione (CID 135583473) is (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione is O=C1Nc2ccccc2/C1=N/N1C(=O)[C@@H]2C=CC=C[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is YDORDVNVRIDEHO-NXEZZACHSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-14-13(11-7-3-4-8-12(11)17-14)18-19-15(21)9-5-1-2-6-10(9)16(19)22/h1-10H,(H,17,18,20)/t9-,10-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione?
(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 293.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 135583473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).