2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile

C12H7ClN2O2 — CID 43237080

IUPAC2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
SMILESCC1=CC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C12H7ClN2O2/c1-7-4-11(16)15(12(7)17)9-3-2-8(6-14)10(13)5-9/h2-5H,1H3
InChIKeyAJMNPOIIXCQQIR-UHFFFAOYSA-N
MW246.65 g/mol
LogP2.03
Rot. Bonds1

About 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile

2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile (PubChem CID 43237080) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
PubChem CID43237080
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
SMILESCC1=CC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C12H7ClN2O2/c1-7-4-11(16)15(12(7)17)9-3-2-8(6-14)10(13)5-9/h2-5H,1H3
InChIKeyAJMNPOIIXCQQIR-UHFFFAOYSA-N
XLogP2.03
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 52.03
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

4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
CID 114001948
2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
CID 43236196
2-chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpyrrole-2,5-dione
CID 43236256
4-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-2-chlorobenzonitrile
CID 156558719
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
CID 26580205
3-methyl-1-(4-prop-1-en-2-ylphenyl)pyrrole-2,5-dione
CID 20545219
3-(3-methyl-2,5-dioxopyrrol-1-yl)benzamide
CID 113224926
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 63607098
2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile (CID 43237080) is 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile is CC1=CC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O.
What is the InChIKey of 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The InChIKey is AJMNPOIIXCQQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c1-7-4-11(16)15(12(7)17)9-3-2-8(6-14)10(13)5-9/h2-5H,1H3.
What are the key properties of 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile has a molecular weight of 246.65 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile is sourced from PubChem (CID 43237080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).