2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione

C16H16Cl2N2O3 — CID 2232048

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1
InChIInChI=1S/C16H16Cl2N2O3/c17-12-7-10-11(8-13(12)18)16(23)20(15(10)22)9-14(21)19-5-3-1-2-4-6-19/h7-8H,1-6,9H2
InChIKeyVRDDJPOOWULGKP-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.99
Rot. Bonds2

About 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione

2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 2232048) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
PubChem CID2232048
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1
InChIInChI=1S/C16H16Cl2N2O3/c17-12-7-10-11(8-13(12)18)16(23)20(15(10)22)9-14(21)19-5-3-1-2-4-6-19/h7-8H,1-6,9H2
InChIKeyVRDDJPOOWULGKP-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
3-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 44265572
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-[(3-Chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
CID 118729304
2-[8-[(3-Chlorophenyl)methyl-methylamino]octyl]isoindole-1,3-dione;hydrochloride
CID 118729306
2-[5-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
CID 127029188
2-[6-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 127029189
2-[(E)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 127029405
5-Chloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440475

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione (CID 2232048) is 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione is O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The InChIKey is VRDDJPOOWULGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c17-12-7-10-11(8-13(12)18)16(23)20(15(10)22)9-14(21)19-5-3-1-2-4-6-19/h7-8H,1-6,9H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 355.22 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 2232048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).