N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide

C16H13ClN2O3 — CID 21401312

IUPACN-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide
SMILESCCCC(=O)Nc1c2c(c3ccccc3c1Cl)C(=O)NC2=O
InChIInChI=1S/C16H13ClN2O3/c1-2-5-10(20)18-14-12-11(15(21)19-16(12)22)8-6-3-4-7-9(8)13(14)17/h3-4,6-7H,2,5H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyPVWAKJYHESUMHL-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.12
Rot. Bonds3

About N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide

N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide (PubChem CID 21401312) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide
PubChem CID21401312
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC NameN-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide
SMILESCCCC(=O)Nc1c2c(c3ccccc3c1Cl)C(=O)NC2=O
InChIInChI=1S/C16H13ClN2O3/c1-2-5-10(20)18-14-12-11(15(21)19-16(12)22)8-6-3-4-7-9(8)13(14)17/h3-4,6-7H,2,5H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyPVWAKJYHESUMHL-UHFFFAOYSA-N
XLogP3.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide?
The IUPAC name of N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide (CID 21401312) is N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide.
What is the SMILES notation for N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide?
The canonical SMILES for N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide is CCCC(=O)Nc1c2c(c3ccccc3c1Cl)C(=O)NC2=O.
What is the InChIKey of N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide?
The InChIKey is PVWAKJYHESUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-2-5-10(20)18-14-12-11(15(21)19-16(12)22)8-6-3-4-7-9(8)13(14)17/h3-4,6-7H,2,5H2,1H3,(H,18,20)(H,19,21,22).
What are the key properties of N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide?
N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide has a molecular weight of 316.74 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-dioxobenzo[e]isoindol-4-yl)butanamide is sourced from PubChem (CID 21401312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).