(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17ClN2O2 — CID 98127588

IUPAC(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-3-2-4-12(7-10)18-9-19-15(20)13-6-5-11(17)8-14(13)16(19)21/h2-5,7,13-14,18H,6,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyDARZMRRLGBYMBO-KGLIPLIRSA-N
MW304.78 g/mol
LogP2.88
Rot. Bonds3

About (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98127588) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98127588
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(NCN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-3-2-4-12(7-10)18-9-19-15(20)13-6-5-11(17)8-14(13)16(19)21/h2-5,7,13-14,18H,6,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyDARZMRRLGBYMBO-KGLIPLIRSA-N
XLogP2.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98127588) is (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(NCN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c1.
What is the InChIKey of (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DARZMRRLGBYMBO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-3-2-4-12(7-10)18-9-19-15(20)13-6-5-11(17)8-14(13)16(19)21/h2-5,7,13-14,18H,6,8-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 304.78 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98127588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).