6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid

C12H13N3O3 — CID 55175516

IUPAC6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13N3O3/c1-8(5-6-13)15(2)11(16)10-4-3-9(7-14-10)12(17)18/h3-4,7-8H,5H2,1-2H3,(H,17,18)
InChIKeyMYHLODRTEVYZLQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.15
Rot. Bonds4

About 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid

6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 55175516) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID55175516
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13N3O3/c1-8(5-6-13)15(2)11(16)10-4-3-9(7-14-10)12(17)18/h3-4,7-8H,5H2,1-2H3,(H,17,18)
InChIKeyMYHLODRTEVYZLQ-UHFFFAOYSA-N
XLogP1.15
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid (CID 55175516) is 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid is CC(CC#N)N(C)C(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is MYHLODRTEVYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(5-6-13)15(2)11(16)10-4-3-9(7-14-10)12(17)18/h3-4,7-8H,5H2,1-2H3,(H,17,18).
What are the key properties of 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid?
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 55175516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).