6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid

C13H15N3O3 — CID 54979268

IUPAC6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H15N3O3/c1-3-16(8-9(2)6-14)12(17)11-5-4-10(7-15-11)13(18)19/h4-5,7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyQMMNPCAJEKPVNC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.40
Rot. Bonds5

About 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid

6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 54979268) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID54979268
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H15N3O3/c1-3-16(8-9(2)6-14)12(17)11-5-4-10(7-15-11)13(18)19/h4-5,7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyQMMNPCAJEKPVNC-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 54996635
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
N-[(2S)-2-cyanopropyl]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 94810071
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
N-(2-cyanopropyl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63861022
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)pyridine-2-carboxamide
CID 79470697
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157995

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid (CID 54979268) is 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid is CCN(CC(C)C#N)C(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is QMMNPCAJEKPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-16(8-9(2)6-14)12(17)11-5-4-10(7-15-11)13(18)19/h4-5,7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid?
6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54979268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).