3-(6-acetyl-3-pyridinyl)prop-2-enoic acid

C10H9NO3 — CID 169460546

IUPAC3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
SMILESCC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C10H9NO3/c1-7(12)9-4-2-8(6-11-9)3-5-10(13)14/h2-6H,1H3,(H,13,14)
InChIKeyRZYQIDCWCWMKSQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.38
Rot. Bonds3

About 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid

3-(6-acetyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 169460546) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
PubChem CID169460546
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
SMILESCC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C10H9NO3/c1-7(12)9-4-2-8(6-11-9)3-5-10(13)14/h2-6H,1H3,(H,13,14)
InChIKeyRZYQIDCWCWMKSQ-UHFFFAOYSA-N
XLogP1.38
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987037
3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 79846152

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid (CID 169460546) is 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid is CC(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is RZYQIDCWCWMKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7(12)9-4-2-8(6-11-9)3-5-10(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid?
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).