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

C11H14N2O2 — CID 126759173

IUPAC(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCCCNc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C11H14N2O2/c1-2-7-12-10-5-3-9(8-13-10)4-6-11(14)15/h3-6,8H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-4+
InChIKeyHQHMHOXWDKYVAH-GQCTYLIASA-N
MW206.25 g/mol
LogP2.00
Rot. Bonds5

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

(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid (PubChem CID 126759173) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
PubChem CID126759173
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCCCNc1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C11H14N2O2/c1-2-7-12-10-5-3-9(8-13-10)4-6-11(14)15/h3-6,8H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-4+
InChIKeyHQHMHOXWDKYVAH-GQCTYLIASA-N
XLogP2.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.00
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

methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
1-phenyl-3-[6-(propylamino)-3-pyridinyl]urea
CID 113009091
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid (CID 126759173) is (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid is CCCNc1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HQHMHOXWDKYVAH-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-7-12-10-5-3-9(8-13-10)4-6-11(14)15/h3-6,8H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-4+.
What are the key properties of (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 206.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 126759173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).