2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid

C14H16N2O4 — CID 9079192

IUPAC2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCN(C)CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H16N2O4/c1-15(2)6-3-7-16-12(17)10-5-4-9(14(19)20)8-11(10)13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyHJMMHOWUGMWLAP-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.93
Rot. Bonds5

About 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 9079192) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID9079192
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCN(C)CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H16N2O4/c1-15(2)6-3-7-16-12(17)10-5-4-9(14(19)20)8-11(10)13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyHJMMHOWUGMWLAP-UHFFFAOYSA-N
XLogP0.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.93
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

2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791
2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 43546286
2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 20750486
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
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
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 9079192) is 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid is CN(C)CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is HJMMHOWUGMWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15(2)6-3-7-16-12(17)10-5-4-9(14(19)20)8-11(10)13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 9079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).