4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile

C13H15N3O4 — CID 79674902

IUPAC4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
SMILESCC(O)c1ccc(N2CCOC(C#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-9(17)10-2-3-12(13(6-10)16(18)19)15-4-5-20-11(7-14)8-15/h2-3,6,9,11,17H,4-5,8H2,1H3
InChIKeyBQHCQPKBUSSROH-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.38
Rot. Bonds3

About 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile

4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile (PubChem CID 79674902) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
PubChem CID79674902
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
SMILESCC(O)c1ccc(N2CCOC(C#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-9(17)10-2-3-12(13(6-10)16(18)19)15-4-5-20-11(7-14)8-15/h2-3,6,9,11,17H,4-5,8H2,1H3
InChIKeyBQHCQPKBUSSROH-UHFFFAOYSA-N
XLogP1.38
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile 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

(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
CID 103269477
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile (CID 79674902) is 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile is CC(O)c1ccc(N2CCOC(C#N)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The InChIKey is BQHCQPKBUSSROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(17)10-2-3-12(13(6-10)16(18)19)15-4-5-20-11(7-14)8-15/h2-3,6,9,11,17H,4-5,8H2,1H3.
What are the key properties of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79674902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).