(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid

C14H16N2O2 — CID 114172526

IUPAC(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1=CCCN(c2ncccc2/C=C/C(=O)O)C1
InChIInChI=1S/C14H16N2O2/c1-11-4-3-9-16(10-11)14-12(5-2-8-15-14)6-7-13(17)18/h2,4-8H,3,9-10H2,1H3,(H,17,18)/b7-6+
InChIKeyTUTNERFBVPJDQN-VOTSOKGWSA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds3

About (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 114172526) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID114172526
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1=CCCN(c2ncccc2/C=C/C(=O)O)C1
InChIInChI=1S/C14H16N2O2/c1-11-4-3-9-16(10-11)14-12(5-2-8-15-14)6-7-13(17)18/h2,4-8H,3,9-10H2,1H3,(H,17,18)/b7-6+
InChIKeyTUTNERFBVPJDQN-VOTSOKGWSA-N
XLogP2.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582
(E)-3-[6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 106315593
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106314434

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 114172526) is (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid is CC1=CCCN(c2ncccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is TUTNERFBVPJDQN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11-4-3-9-16(10-11)14-12(5-2-8-15-14)6-7-13(17)18/h2,4-8H,3,9-10H2,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114172526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).