N-butyl-1,3-dioxoisoindole-2-carboxamide

C13H14N2O3 — CID 154333492

IUPACN-butyl-1,3-dioxoisoindole-2-carboxamide
SMILESCCCCNC(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-8-14-13(18)15-11(16)9-6-4-5-7-10(9)12(15)17/h4-7H,2-3,8H2,1H3,(H,14,18)
InChIKeyTWQXDHGLKAMUKV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.79
Rot. Bonds3

About N-butyl-1,3-dioxoisoindole-2-carboxamide

N-butyl-1,3-dioxoisoindole-2-carboxamide (PubChem CID 154333492) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-butyl-1,3-dioxoisoindole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1,3-dioxoisoindole-2-carboxamide
PubChem CID154333492
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-butyl-1,3-dioxoisoindole-2-carboxamide
SMILESCCCCNC(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-8-14-13(18)15-11(16)9-6-4-5-7-10(9)12(15)17/h4-7H,2-3,8H2,1H3,(H,14,18)
InChIKeyTWQXDHGLKAMUKV-UHFFFAOYSA-N
XLogP1.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dioxoisoindole-2-carboxamide?
The IUPAC name of N-butyl-1,3-dioxoisoindole-2-carboxamide (CID 154333492) is N-butyl-1,3-dioxoisoindole-2-carboxamide.
What is the SMILES notation for N-butyl-1,3-dioxoisoindole-2-carboxamide?
The canonical SMILES for N-butyl-1,3-dioxoisoindole-2-carboxamide is CCCCNC(=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-butyl-1,3-dioxoisoindole-2-carboxamide?
The InChIKey is TWQXDHGLKAMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-8-14-13(18)15-11(16)9-6-4-5-7-10(9)12(15)17/h4-7H,2-3,8H2,1H3,(H,14,18).
What are the key properties of N-butyl-1,3-dioxoisoindole-2-carboxamide?
N-butyl-1,3-dioxoisoindole-2-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dioxoisoindole-2-carboxamide is sourced from PubChem (CID 154333492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).