3-(2-cyano-3-pyridinyl)prop-2-enoic acid

C9H6N2O2 — CID 53414974

IUPAC3-(2-cyano-3-pyridinyl)prop-2-enoic acid
SMILESN#Cc1ncccc1C=CC(=O)O
InChIInChI=1S/C9H6N2O2/c10-6-8-7(2-1-5-11-8)3-4-9(12)13/h1-5H,(H,12,13)
InChIKeyGXNWWPNLFIXAPA-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.05
Rot. Bonds2

About 3-(2-cyano-3-pyridinyl)prop-2-enoic acid

3-(2-cyano-3-pyridinyl)prop-2-enoic acid (PubChem CID 53414974) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-(2-cyano-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-pyridinyl)prop-2-enoic acid
PubChem CID53414974
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name3-(2-cyano-3-pyridinyl)prop-2-enoic acid
SMILESN#Cc1ncccc1C=CC(=O)O
InChIInChI=1S/C9H6N2O2/c10-6-8-7(2-1-5-11-8)3-4-9(12)13/h1-5H,(H,12,13)
InChIKeyGXNWWPNLFIXAPA-UHFFFAOYSA-N
XLogP1.05
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pheniramine Maleate
CID 5282139
trans-3-(3-Pyridyl)acrylic acid
CID 776396
4-Pyridineacrylic acid
CID 736782
Ethyl 2-Cyano-3-(3-pyridyl)acrylate
CID 5399040
2-Propenoic acid, 2-cyano-3-(3-pyridinyl)-, ethyl ester
CID 736273
Ethyl 2-cyano-3-(3-pyridinyl)acrylate
CID 736274
3-(Pyridin-2-yl)prop-2-enoic acid
CID 5356626
3-(3-Pyridinyl)-2-propenoic acid
CID 101984
(2E)-3-[3-(pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 25263227
(2E)-3-[4-(5-Propylpyridin-2-YL)phenyl]acrylic acid
CID 776240
3-[4-(5-Pentyl-pyridin-2-yl)-phenyl]-acrylic acid
CID 2058137
(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 12882188

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(2-cyano-3-pyridinyl)prop-2-enoic acid (CID 53414974) is 3-(2-cyano-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-cyano-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-cyano-3-pyridinyl)prop-2-enoic acid is N#Cc1ncccc1C=CC(=O)O.
What is the InChIKey of 3-(2-cyano-3-pyridinyl)prop-2-enoic acid?
The InChIKey is GXNWWPNLFIXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-6-8-7(2-1-5-11-8)3-4-9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(2-cyano-3-pyridinyl)prop-2-enoic acid?
3-(2-cyano-3-pyridinyl)prop-2-enoic acid has a molecular weight of 174.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 53414974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).