2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile

C13H14N2O2 — CID 130179782

IUPAC2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile
SMILESC[C@H]1COCCN1C(=O)c1ccccc1C#N
InChIInChI=1S/C13H14N2O2/c1-10-9-17-7-6-15(10)13(16)12-5-3-2-4-11(12)8-14/h2-5,10H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDOYCDKLVWGRWPU-JTQLQIEISA-N
MW230.27 g/mol
LogP1.42
Rot. Bonds1

About 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile

2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile (PubChem CID 130179782) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile
PubChem CID130179782
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile
SMILESC[C@H]1COCCN1C(=O)c1ccccc1C#N
InChIInChI=1S/C13H14N2O2/c1-10-9-17-7-6-15(10)13(16)12-5-3-2-4-11(12)8-14/h2-5,10H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDOYCDKLVWGRWPU-JTQLQIEISA-N
XLogP1.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 103752337
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 93044931
[2-(methylamino)-3-pyridinyl]-(3-methylmorpholin-4-yl)methanone
CID 62168003
(2-hydrazinyl-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 62243394
[2-[2-(methylamino)ethyl]phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106774377
(3-methylmorpholin-4-yl)-(3-phenylphenyl)methanone
CID 110292242
1H-indol-7-yl-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106834546
[(3R)-3-methylmorpholin-4-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 94881679
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334
(6-chloro-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 43429048
2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]benzoic acid
CID 106773928

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile?
The IUPAC name of 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile (CID 130179782) is 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile is C[C@H]1COCCN1C(=O)c1ccccc1C#N.
What is the InChIKey of 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile?
The InChIKey is DOYCDKLVWGRWPU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-9-17-7-6-15(10)13(16)12-5-3-2-4-11(12)8-14/h2-5,10H,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile?
2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 130179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).