4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile

C13H14N2O3 — CID 97040212

IUPAC4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOC[C@@H]2CO)cc1
InChIInChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)13(17)15-5-6-18-9-12(15)8-16/h1-4,12,16H,5-6,8-9H2/t12-/m0/s1
InChIKeyNPUCNKLBCANTPP-LBPRGKRZSA-N
MW246.27 g/mol
LogP0.39
Rot. Bonds2

About 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile

4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile (PubChem CID 97040212) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
PubChem CID97040212
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOC[C@@H]2CO)cc1
InChIInChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)13(17)15-5-6-18-9-12(15)8-16/h1-4,12,16H,5-6,8-9H2/t12-/m0/s1
InChIKeyNPUCNKLBCANTPP-LBPRGKRZSA-N
XLogP0.39
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
[3-(hydroxymethyl)morpholin-4-yl]-thiophen-3-ylmethanone
CID 71785831
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 84581547
[3-(hydroxymethyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 112531994
[4-[butyl(methyl)amino]phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 126830084
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164
[3,5-bis(trifluoromethyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 71785811
[3-(hydroxymethyl)morpholin-4-yl]-[4-(2-methylquinolin-6-yl)phenyl]methanone
CID 118781048
4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
CID 124681978
(2-fluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 69058576

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile (CID 97040212) is 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCOC[C@@H]2CO)cc1.
What is the InChIKey of 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile?
The InChIKey is NPUCNKLBCANTPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-7-10-1-3-11(4-2-10)13(17)15-5-6-18-9-12(15)8-16/h1-4,12,16H,5-6,8-9H2/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile?
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 97040212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).