4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid

C12H13N3O3 — CID 113280253

IUPAC4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
SMILESN#Cc1ncccc1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H13N3O3/c13-8-10-9(2-1-5-14-10)15-12(11(16)17)3-6-18-7-4-12/h1-2,5,15H,3-4,6-7H2,(H,16,17)
InChIKeyOYNWDOUQEINJKN-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.00
Rot. Bonds3

About 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid

4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid (PubChem CID 113280253) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
PubChem CID113280253
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
SMILESN#Cc1ncccc1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H13N3O3/c13-8-10-9(2-1-5-14-10)15-12(11(16)17)3-6-18-7-4-12/h1-2,5,15H,3-4,6-7H2,(H,16,17)
InChIKeyOYNWDOUQEINJKN-UHFFFAOYSA-N
XLogP1.00
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
1-[[(2-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436141
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
4-[(5-cyanopyrazin-2-yl)amino]oxane-4-carboxylic acid
CID 115292176
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 115292205
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
4-(2-ethylanilino)oxane-4-carboxylic acid
CID 114992560
4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
CID 78969335
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
1-[(3-cyano-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61289720
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid (CID 113280253) is 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid is N#Cc1ncccc1NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid?
The InChIKey is OYNWDOUQEINJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-8-10-9(2-1-5-14-10)15-12(11(16)17)3-6-18-7-4-12/h1-2,5,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid?
4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).