3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile

C19H15N3O4 — CID 168558838

IUPAC3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccccc2NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C19H15N3O4/c20-12-13-4-3-5-14(10-13)26-17-7-2-1-6-15(17)21-16-11-18(24)22(8-9-23)19(16)25/h1-7,10-11,21,23H,8-9H2
InChIKeyXWADTHKSZVVIIT-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.01
Rot. Bonds6

About 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile

3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile (PubChem CID 168558838) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
PubChem CID168558838
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccccc2NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C19H15N3O4/c20-12-13-4-3-5-14(10-13)26-17-7-2-1-6-15(17)21-16-11-18(24)22(8-9-23)19(16)25/h1-7,10-11,21,23H,8-9H2
InChIKeyXWADTHKSZVVIIT-UHFFFAOYSA-N
XLogP2.01
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile with MolForge

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Related Compounds

3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556958
[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
CID 168557873
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenoxyphenyl)benzamide
CID 168560288
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 168556916
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
2-(3-cyanophenoxy)benzenecarbothioic S-acid
CID 175378673
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile?
The IUPAC name of 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile (CID 168558838) is 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile?
The canonical SMILES for 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile is N#Cc1cccc(Oc2ccccc2NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile?
The InChIKey is XWADTHKSZVVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c20-12-13-4-3-5-14(10-13)26-17-7-2-1-6-15(17)21-16-11-18(24)22(8-9-23)19(16)25/h1-7,10-11,21,23H,8-9H2.
What are the key properties of 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile?
3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile has a molecular weight of 349.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile is sourced from PubChem (CID 168558838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).