2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid

C12H9N3O3 — CID 114208695

IUPAC2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid
SMILESC#CCN(CC#N)C(=O)c1ncccc1C(=O)O
InChIInChI=1S/C12H9N3O3/c1-2-7-15(8-5-13)11(16)10-9(12(17)18)4-3-6-14-10/h1,3-4,6H,7-8H2,(H,17,18)
InChIKeyCCXUEPPVFASDIV-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.38
Rot. Bonds4

About 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid

2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 114208695) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID114208695
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid
SMILESC#CCN(CC#N)C(=O)c1ncccc1C(=O)O
InChIInChI=1S/C12H9N3O3/c1-2-7-15(8-5-13)11(16)10-9(12(17)18)4-3-6-14-10/h1,3-4,6H,7-8H2,(H,17,18)
InChIKeyCCXUEPPVFASDIV-UHFFFAOYSA-N
XLogP0.38
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylcarbamoyl)pyridine-3-carboxylic acid
CID 57302140
3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide
CID 107517745
2-(prop-2-ynylcarbamoyl)pyridine-3-carboxylic acid
CID 63614574
2-amino-N,N-bis(cyanomethyl)pyridine-3-carboxamide
CID 62152670
3-amino-N-ethyl-N-prop-2-ynylpyridine-2-carboxamide
CID 104742746
pyridine-2,3-dicarboxylic acid
CID 1066
2-[2-(dimethylamino)ethyl-propylcarbamoyl]pyridine-3-carboxylic acid
CID 63614113
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685
pyridine-2,3-dicarboxylic acid;dihydrochloride
CID 66831313
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-3-carboxylic acid
CID 63616260
3-amino-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 104742747
2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63616249

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid (CID 114208695) is 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid is C#CCN(CC#N)C(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is CCXUEPPVFASDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-2-7-15(8-5-13)11(16)10-9(12(17)18)4-3-6-14-10/h1,3-4,6H,7-8H2,(H,17,18).
What are the key properties of 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid?
2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(prop-2-ynyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).