(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid

C11H14N2O2 — CID 18416271

IUPAC(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C11H14N2O2/c1-13(2)8-10-5-3-9(7-12-10)4-6-11(14)15/h3-7H,8H2,1-2H3,(H,14,15)/b6-4+
InChIKeyYKGSRVFZMHYBIJ-GQCTYLIASA-N
MW206.24 g/mol
LogP1.24
Rot. Bonds4

About (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 18416271) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID18416271
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C11H14N2O2/c1-13(2)8-10-5-3-9(7-12-10)4-6-11(14)15/h3-7H,8H2,1-2H3,(H,14,15)/b6-4+
InChIKeyYKGSRVFZMHYBIJ-GQCTYLIASA-N
XLogP1.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.24
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-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid (CID 18416271) is (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid is CN(C)Cc1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YKGSRVFZMHYBIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14N2O2/c1-13(2)8-10-5-3-9(7-12-10)4-6-11(14)15/h3-7H,8H2,1-2H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 18416271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).