3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H15N3O3 — CID 76988422

IUPAC3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(CC#N)N(C)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C14H15N3O3/c1-10(7-8-15)17(2)14(20)12-5-3-11(9-16-12)4-6-13(18)19/h3-6,9-10H,7H2,1-2H3,(H,18,19)
InChIKeyAJFCGQMZBHAHLN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.55
Rot. Bonds5

About 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76988422) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76988422
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(CC#N)N(C)C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C14H15N3O3/c1-10(7-8-15)17(2)14(20)12-5-3-11(9-16-12)4-6-13(18)19/h3-6,9-10H,7H2,1-2H3,(H,18,19)
InChIKeyAJFCGQMZBHAHLN-UHFFFAOYSA-N
XLogP1.55
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987037
6-[1-cyanopropan-2-yl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 55175516
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
6-chloro-N-(1-cyanopropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63224800
(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996677
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[6-[methyl(2-methylsulfonylethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 79846152
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678
5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095741
3-[6-[butyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978876
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76988422) is 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CC(CC#N)N(C)C(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is AJFCGQMZBHAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10(7-8-15)17(2)14(20)12-5-3-11(9-16-12)4-6-13(18)19/h3-6,9-10H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76988422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).