5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione

C17H17ClN2O2 — CID 90953676

IUPAC5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione
SMILESCN(C)CCCN1C(=O)c2cc(Cl)c3ccccc3c2C1=O
InChIInChI=1S/C17H17ClN2O2/c1-19(2)8-5-9-20-16(21)13-10-14(18)11-6-3-4-7-12(11)15(13)17(20)22/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyVRSKRAXXEKJNAJ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione

5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione (PubChem CID 90953676) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione
PubChem CID90953676
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione
SMILESCN(C)CCCN1C(=O)c2cc(Cl)c3ccccc3c2C1=O
InChIInChI=1S/C17H17ClN2O2/c1-19(2)8-5-9-20-16(21)13-10-14(18)11-6-3-4-7-12(11)15(13)17(20)22/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyVRSKRAXXEKJNAJ-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.04
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-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
7,18-bis[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 3555371
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 14409
N-(2-butyl-1,3-dioxobenzo[e]isoindol-5-yl)acetamide
CID 68522707
10-(dimethylamino)-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10570585
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
2-[3-(dimethylamino)propyl]-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
CID 155341943
2-[2-(dimethylamino)ethyl]-5-methylsulfanyl-10H-pyrrolo[3,4-a]carbazole-1,3-dione
CID 101075412
2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
CID 22763144
7-(2-aminopropyl)-18-[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 22085404

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione (CID 90953676) is 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione is CN(C)CCCN1C(=O)c2cc(Cl)c3ccccc3c2C1=O.
What is the InChIKey of 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione?
The InChIKey is VRSKRAXXEKJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-19(2)8-5-9-20-16(21)13-10-14(18)11-6-3-4-7-12(11)15(13)17(20)22/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione?
5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione has a molecular weight of 316.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 90953676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).