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

C17H17ClN2O3 — CID 2910093

IUPAC2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10(21)11-2-5-13(6-3-11)19-9-20-16(22)14-7-4-12(18)8-15(14)17(20)23/h2-6,14-15,19H,7-9H2,1H3
InChIKeyMVNKCAOFHKGGTN-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.78
Rot. Bonds4

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

2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2910093) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2910093
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10(21)11-2-5-13(6-3-11)19-9-20-16(22)14-7-4-12(18)8-15(14)17(20)23/h2-6,14-15,19H,7-9H2,1H3
InChIKeyMVNKCAOFHKGGTN-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98127588
4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
CID 1306176
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
(3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712409
(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2058206
2-[(4-amino-2-hydroxyanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3766642
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 702966
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2910093) is 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(=O)c1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1.
What is the InChIKey of 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MVNKCAOFHKGGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10(21)11-2-5-13(6-3-11)19-9-20-16(22)14-7-4-12(18)8-15(14)17(20)23/h2-6,14-15,19H,7-9H2,1H3.
What are the key properties of 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 332.79 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2910093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).