[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid

C13H12BN3O5 — CID 168557873

IUPAC[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
SMILESN#Cc1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C13H12BN3O5/c15-7-8-1-2-9(14(21)22)10(5-8)16-11-6-12(19)17(3-4-18)13(11)20/h1-2,5-6,16,18,21-22H,3-4H2
InChIKeySTQQYTXVPPHRKW-UHFFFAOYSA-N
MW301.07 g/mol
LogP-2.11
Rot. Bonds5

About [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid

[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid (PubChem CID 168557873) has the molecular formula C13H12BN3O5 and a molecular weight of 301.07 g/mol. Its IUPAC name is [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
PubChem CID168557873
Molecular FormulaC13H12BN3O5
Molecular Weight301.07 g/mol
Exact Mass301.09
IUPAC Name[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
SMILESN#Cc1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C13H12BN3O5/c15-7-8-1-2-9(14(21)22)10(5-8)16-11-6-12(19)17(3-4-18)13(11)20/h1-2,5-6,16,18,21-22H,3-4H2
InChIKeySTQQYTXVPPHRKW-UHFFFAOYSA-N
XLogP-2.11
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
CID 168560011
3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
CID 168558838
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 168556916
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodobenzonitrile
CID 168557711
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid (CID 168557873) is [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid is N#Cc1ccc(B(O)O)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid?
The InChIKey is STQQYTXVPPHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O5/c15-7-8-1-2-9(14(21)22)10(5-8)16-11-6-12(19)17(3-4-18)13(11)20/h1-2,5-6,16,18,21-22H,3-4H2.
What are the key properties of [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid?
[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid has a molecular weight of 301.07 g/mol, XLogP of -2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 168557873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).