3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid

C11H13N3O3 — CID 79153991

IUPAC3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCN(C)C(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C11H13N3O3/c1-14(2)11(17)13-9-5-3-4-8(12-9)6-7-10(15)16/h3-7H,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyJPFYLPHXWRTICK-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.27
Rot. Bonds3

About 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 79153991) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID79153991
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCN(C)C(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C11H13N3O3/c1-14(2)11(17)13-9-5-3-4-8(12-9)6-7-10(15)16/h3-7H,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyJPFYLPHXWRTICK-UHFFFAOYSA-N
XLogP1.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374976
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843
(E)-3-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374977
3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971815
(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 109374970
(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114876532
(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 62698184
3-[6-[(5-methylfuran-2-carbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907496
(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
CID 103211923
(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907383
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid (CID 79153991) is 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid is CN(C)C(=O)Nc1cccc(C=CC(=O)O)n1.
What is the InChIKey of 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is JPFYLPHXWRTICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-14(2)11(17)13-9-5-3-4-8(12-9)6-7-10(15)16/h3-7H,1-2H3,(H,15,16)(H,12,13,17).
What are the key properties of 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79153991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).