2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile

C13H9ClIN3O3 — CID 168557711

IUPAC2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C13H9ClIN3O3/c14-8-4-10(9(15)3-7(8)6-16)17-11-5-12(20)18(1-2-19)13(11)21/h3-5,17,19H,1-2H2
InChIKeyVWISGZLHQZHQBT-UHFFFAOYSA-N
MW417.59 g/mol
LogP1.47
Rot. Bonds4

About 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile

2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile (PubChem CID 168557711) has the molecular formula C13H9ClIN3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile
PubChem CID168557711
Molecular FormulaC13H9ClIN3O3
Molecular Weight417.59 g/mol
Exact Mass416.94
IUPAC Name2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(NC2=CC(=O)N(CCO)C2=O)cc1Cl
InChIInChI=1S/C13H9ClIN3O3/c14-8-4-10(9(15)3-7(8)6-16)17-11-5-12(20)18(1-2-19)13(11)21/h3-5,17,19H,1-2H2
InChIKeyVWISGZLHQZHQBT-UHFFFAOYSA-N
XLogP1.47
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 168559933
[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
CID 168557873
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
CID 168556196
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
3-[(6-chloro-2-methylindazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556170
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile?
The IUPAC name of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile (CID 168557711) is 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile is N#Cc1cc(I)c(NC2=CC(=O)N(CCO)C2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile?
The InChIKey is VWISGZLHQZHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClIN3O3/c14-8-4-10(9(15)3-7(8)6-16)17-11-5-12(20)18(1-2-19)13(11)21/h3-5,17,19H,1-2H2.
What are the key properties of 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile?
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile has a molecular weight of 417.59 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile is sourced from PubChem (CID 168557711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).