2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile

C21H17BrN4O2 — CID 177077881

IUPAC2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile
SMILESCc1cncc(N2C(=O)C(Br)=C(N3Cc4ccccc4C3)C(CC#N)C2=O)c1
InChIInChI=1S/C21H17BrN4O2/c1-13-8-16(10-24-9-13)26-20(27)17(6-7-23)19(18(22)21(26)28)25-11-14-4-2-3-5-15(14)12-25/h2-5,8-10,17H,6,11-12H2,1H3
InChIKeyWZTOLECYPJOOLB-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.42
Rot. Bonds3

About 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile

2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile (PubChem CID 177077881) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile
PubChem CID177077881
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile
SMILESCc1cncc(N2C(=O)C(Br)=C(N3Cc4ccccc4C3)C(CC#N)C2=O)c1
InChIInChI=1S/C21H17BrN4O2/c1-13-8-16(10-24-9-13)26-20(27)17(6-7-23)19(18(22)21(26)28)25-11-14-4-2-3-5-15(14)12-25/h2-5,8-10,17H,6,11-12H2,1H3
InChIKeyWZTOLECYPJOOLB-UHFFFAOYSA-N
XLogP3.42
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile (CID 177077881) is 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile is Cc1cncc(N2C(=O)C(Br)=C(N3Cc4ccccc4C3)C(CC#N)C2=O)c1.
What is the InChIKey of 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile?
The InChIKey is WZTOLECYPJOOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-13-8-16(10-24-9-13)26-20(27)17(6-7-23)19(18(22)21(26)28)25-11-14-4-2-3-5-15(14)12-25/h2-5,8-10,17H,6,11-12H2,1H3.
What are the key properties of 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile?
2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile has a molecular weight of 437.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(1,3-dihydroisoindol-2-yl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 177077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).