4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile

C12H11N3O3 — CID 90015410

IUPAC4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1N1CCOCC1
InChIInChI=1S/C12H11N3O3/c13-6-8-5-10(16)12(17)9(7-14)11(8)15-1-3-18-4-2-15/h5,16-17H,1-4H2
InChIKeyPTORHPQDQRZXNR-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.68
Rot. Bonds1

About 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile

4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile (PubChem CID 90015410) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile
PubChem CID90015410
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1N1CCOCC1
InChIInChI=1S/C12H11N3O3/c13-6-8-5-10(16)12(17)9(7-14)11(8)15-1-3-18-4-2-15/h5,16-17H,1-4H2
InChIKeyPTORHPQDQRZXNR-UHFFFAOYSA-N
XLogP0.68
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.68
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'}

Analyze 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dihydroxy-2-[4-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
CID 72548275
4,5-dihydroxy-2-[3-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
CID 90015873
2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 90015414
2-morpholin-4-ylbenzonitrile
CID 2737012
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385
2-morpholin-4-yl-6-oxo-1H-pyridine-3-carbonitrile
CID 15005318
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
5-deuterio-2-morpholin-4-ylbenzonitrile
CID 164675925
4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
CID 90015356
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
6-chloro-4-morpholin-4-yl-2-(trifluoromethyl)quinoline-3-carbonitrile
CID 135272134

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile (CID 90015410) is 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1N1CCOCC1.
What is the InChIKey of 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile?
The InChIKey is PTORHPQDQRZXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-6-8-5-10(16)12(17)9(7-14)11(8)15-1-3-18-4-2-15/h5,16-17H,1-4H2.
What are the key properties of 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile has a molecular weight of 245.24 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).