3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C12H12N2O3 — CID 54974848

IUPAC3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NC2CC2)c1
InChIInChI=1S/C12H12N2O3/c15-11(16)4-1-8-5-9(7-13-6-8)12(17)14-10-2-3-10/h1,4-7,10H,2-3H2,(H,14,17)(H,15,16)
InChIKeyBKCYLCZNXRWZBY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.07
Rot. Bonds4

About 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 54974848) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID54974848
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)NC2CC2)c1
InChIInChI=1S/C12H12N2O3/c15-11(16)4-1-8-5-9(7-13-6-8)12(17)14-10-2-3-10/h1,4-7,10H,2-3H2,(H,14,17)(H,15,16)
InChIKeyBKCYLCZNXRWZBY-UHFFFAOYSA-N
XLogP1.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.07
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-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-N-cyclopentyl-5-N-cyclopropylpyridine-3,5-dicarboxamide
CID 109101527
3-[5-(oxan-4-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76951246
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
5-ethenyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 155919871
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 54974848) is 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cncc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BKCYLCZNXRWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(16)4-1-8-5-9(7-13-6-8)12(17)14-10-2-3-10/h1,4-7,10H,2-3H2,(H,14,17)(H,15,16).
What are the key properties of 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).