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

C10H10N2O3 — CID 76978782

IUPAC3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C10H10N2O3/c1-11-10(15)8-4-2-7(6-12-8)3-5-9(13)14/h2-6H,1H3,(H,11,15)(H,13,14)
InChIKeyGCFYHZWBTQCSEO-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.54
Rot. Bonds3

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

3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978782) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76978782
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C10H10N2O3/c1-11-10(15)8-4-2-7(6-12-8)3-5-9(13)14/h2-6H,1H3,(H,11,15)(H,13,14)
InChIKeyGCFYHZWBTQCSEO-UHFFFAOYSA-N
XLogP0.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.54
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

3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 116787726
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978837
3-[6-[1-(oxolan-2-yl)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978832
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76978782) is 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CNC(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GCFYHZWBTQCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-11-10(15)8-4-2-7(6-12-8)3-5-9(13)14/h2-6H,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).