6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid

C13H15N3O3 — CID 54996635

IUPAC6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H15N3O3/c1-9(2)16(7-3-6-14)12(17)11-5-4-10(8-15-11)13(18)19/h4-5,8-9H,3,7H2,1-2H3,(H,18,19)
InChIKeySGSHLCMAMXGYEB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.54
Rot. Bonds5

About 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid

6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 54996635) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID54996635
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H15N3O3/c1-9(2)16(7-3-6-14)12(17)11-5-4-10(8-15-11)13(18)19/h4-5,8-9H,3,7H2,1-2H3,(H,18,19)
InChIKeySGSHLCMAMXGYEB-UHFFFAOYSA-N
XLogP1.54
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-cyanoethyl(cyclopropyl)carbamoyl]pyridine-3-carboxylic acid
CID 54997229
N-(2-cyanoethyl)-5-methyl-N-propan-2-ylpyrazine-2-carboxamide
CID 103636019
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
N-(2-cyanoethyl)-N-propan-2-ylthiadiazole-4-carboxamide
CID 62866184
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
N-(2-cyanoethyl)-1-methyl-N-propan-2-ylimidazole-4-carboxamide
CID 103859688
6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
CID 54979268
5-bromo-N-(2-bromoethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 80666509
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
5-[(Z)-N'-hydroxycarbamimidoyl]-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 55228873
6-[methyl(3-methylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43430158
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid (CID 54996635) is 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid is CC(C)N(CCC#N)C(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is SGSHLCMAMXGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(2)16(7-3-6-14)12(17)11-5-4-10(8-15-11)13(18)19/h4-5,8-9H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid?
6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54996635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).