3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C12H12N2O3 — CID 77115104

IUPAC3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(=O)NC1CC1
InChIInChI=1S/C12H12N2O3/c15-11(16)4-1-8-7-13-6-5-10(8)12(17)14-9-2-3-9/h1,4-7,9H,2-3H2,(H,14,17)(H,15,16)
InChIKeyLJJVIYRWKSFRHB-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.07
Rot. Bonds4

About 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77115104) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77115104
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(=O)NC1CC1
InChIInChI=1S/C12H12N2O3/c15-11(16)4-1-8-7-13-6-5-10(8)12(17)14-9-2-3-9/h1,4-7,9H,2-3H2,(H,14,17)(H,15,16)
InChIKeyLJJVIYRWKSFRHB-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

3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
N-cyclopropyl-3-(methylamino)pyridine-4-carboxamide
CID 105068162
(E)-3-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 106673598
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
3-fluoro-N-(4-hydroxycyclohexyl)pyridine-4-carboxamide
CID 64950701
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
N-(4-aminocyclohexyl)-3-fluoropyridine-4-carboxamide
CID 64950869
(E)-3-[4-(piperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 66472882
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77115104) is 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnccc1C(=O)NC1CC1.
What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LJJVIYRWKSFRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(16)4-1-8-7-13-6-5-10(8)12(17)14-9-2-3-9/h1,4-7,9H,2-3H2,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(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-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).