6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid

C12H13N3O3 — CID 106904230

IUPAC6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
SMILESN#CC1CN(Cc2cccc(C(=O)O)n2)CCO1
InChIInChI=1S/C12H13N3O3/c13-6-10-8-15(4-5-18-10)7-9-2-1-3-11(14-9)12(16)17/h1-3,10H,4-5,7-8H2,(H,16,17)
InChIKeyFRAGLGCNLYVEMC-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.50
Rot. Bonds3

About 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid

6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 106904230) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
PubChem CID106904230
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
SMILESN#CC1CN(Cc2cccc(C(=O)O)n2)CCO1
InChIInChI=1S/C12H13N3O3/c13-6-10-8-15(4-5-18-10)7-9-2-1-3-11(14-9)12(16)17/h1-3,10H,4-5,7-8H2,(H,16,17)
InChIKeyFRAGLGCNLYVEMC-UHFFFAOYSA-N
XLogP0.50
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(quinolin-2-ylmethyl)morpholine-2-carbonitrile
CID 78995631
6-(2-cyanomorpholin-4-yl)pyridine-2-carboxylic acid
CID 79681061
4-(pyridin-2-ylmethyl)morpholine-2-carbonitrile
CID 78967411
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155721211
6-[[18-[(6-carboxy-2-pyridinyl)methyl]-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147362
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 157385252
6-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106905038
4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine-2-carbonitrile
CID 112734300

Frequently Asked Questions

What is the IUPAC name of 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid (CID 106904230) is 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid is N#CC1CN(Cc2cccc(C(=O)O)n2)CCO1.
What is the InChIKey of 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is FRAGLGCNLYVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-10-8-15(4-5-18-10)7-9-2-1-3-11(14-9)12(16)17/h1-3,10H,4-5,7-8H2,(H,16,17).
What are the key properties of 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid?
6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).