2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid

C12H14N2O4 — CID 11637396

IUPAC2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESCOC(=O)N1C=CC(C(C)(C)C(=O)O)C(C#N)=C1
InChIInChI=1S/C12H14N2O4/c1-12(2,10(15)16)9-4-5-14(11(17)18-3)7-8(9)6-13/h4-5,7,9H,1-3H3,(H,15,16)
InChIKeyKXGJVXYFSBQNLE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.72
Rot. Bonds2

About 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid

2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid (PubChem CID 11637396) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
PubChem CID11637396
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid
SMILESCOC(=O)N1C=CC(C(C)(C)C(=O)O)C(C#N)=C1
InChIInChI=1S/C12H14N2O4/c1-12(2,10(15)16)9-4-5-14(11(17)18-3)7-8(9)6-13/h4-5,7,9H,1-3H3,(H,15,16)
InChIKeyKXGJVXYFSBQNLE-UHFFFAOYSA-N
XLogP1.72
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid (CID 11637396) is 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid is COC(=O)N1C=CC(C(C)(C)C(=O)O)C(C#N)=C1.
What is the InChIKey of 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
The InChIKey is KXGJVXYFSBQNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,10(15)16)9-4-5-14(11(17)18-3)7-8(9)6-13/h4-5,7,9H,1-3H3,(H,15,16).
What are the key properties of 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid?
2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1-methoxycarbonyl-4H-pyridin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 11637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).