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

C12H14N2O3 — CID 107525731

IUPAC(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-7-14-12(17)11-9(4-3-8-13-11)5-6-10(15)16/h3-6,8H,2,7H2,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyROHPPTUXJABZPI-AATRIKPKSA-N
MW234.26 g/mol
LogP1.32
Rot. Bonds5

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

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525731) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525731
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-7-14-12(17)11-9(4-3-8-13-11)5-6-10(15)16/h3-6,8H,2,7H2,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyROHPPTUXJABZPI-AATRIKPKSA-N
XLogP1.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.32
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

(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045
(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526080
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525843
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642904
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107525731) is (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CCCNC(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ROHPPTUXJABZPI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-7-14-12(17)11-9(4-3-8-13-11)5-6-10(15)16/h3-6,8H,2,7H2,1H3,(H,14,17)(H,15,16)/b6-5+.
What are the key properties of (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).