(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid

C10H13NO3 — CID 23568790

IUPAC(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
SMILESCC(=O)N1CCC=C(/C=C/C(=O)O)C1
InChIInChI=1S/C10H13NO3/c1-8(12)11-6-2-3-9(7-11)4-5-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)/b5-4+
InChIKeyQKUDGZWEZDXDBQ-SNAWJCMRSA-N
MW195.22 g/mol
LogP0.81
Rot. Bonds2

About (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid

(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid (PubChem CID 23568790) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
PubChem CID23568790
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
SMILESCC(=O)N1CCC=C(/C=C/C(=O)O)C1
InChIInChI=1S/C10H13NO3/c1-8(12)11-6-2-3-9(7-11)4-5-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)/b5-4+
InChIKeyQKUDGZWEZDXDBQ-SNAWJCMRSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 37134599
(E)-3-methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 55235943
(E)-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 63279570
3-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 76217916
4-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 76993603
2-Methyl-4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]but-2-enoic acid
CID 77074714
(E)-4-oxo-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]but-2-enoic acid
CID 114489706
1-(2-Fluoro-2-methylpropyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 171140042
1-Ethyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 9989601
(E)-3-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid
CID 20267144
1,2,5-Trimethyl-6-oxopyridine-3-carboxylic acid
CID 20583083
(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid
CID 20668253

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid (CID 23568790) is (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid is CC(=O)N1CCC=C(/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
The InChIKey is QKUDGZWEZDXDBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(12)11-6-2-3-9(7-11)4-5-10(13)14/h3-5H,2,6-7H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid?
(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 23568790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).