4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile

C19H15N3O4 — CID 90015873

IUPAC4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C19H15N3O4/c20-10-14-9-16(23)18(24)15(11-21)17(14)12-2-1-3-13(8-12)19(25)22-4-6-26-7-5-22/h1-3,8-9,23-24H,4-7H2
InChIKeyYHRPANAPBMJPGG-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.98
Rot. Bonds2

About 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 90015873) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID90015873
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C19H15N3O4/c20-10-14-9-16(23)18(24)15(11-21)17(14)12-2-1-3-13(8-12)19(25)22-4-6-26-7-5-22/h1-3,8-9,23-24H,4-7H2
InChIKeyYHRPANAPBMJPGG-UHFFFAOYSA-N
XLogP1.98
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-2-[4-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
CID 72548275
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
2-hydroxy-5-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzaldehyde
CID 59599931
morpholin-4-yl-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 60667374
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
fluoromethane;3-[5-[3-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzonitrile
CID 143178956
[3-(2-benzyl-3-hydroxy-4-pyridinyl)phenyl]-morpholin-4-ylmethanone
CID 56993724
[3-(hydroxyamino)phenyl]-morpholin-4-ylmethanone
CID 59690262
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile (CID 90015873) is 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1-c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is YHRPANAPBMJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c20-10-14-9-16(23)18(24)15(11-21)17(14)12-2-1-3-13(8-12)19(25)22-4-6-26-7-5-22/h1-3,8-9,23-24H,4-7H2.
What are the key properties of 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 349.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).