sodium (E)-3-pyridin-3-ylprop-2-enoate

C8H6NNaO2 — CID 23685130

IUPACsodium (E)-3-pyridin-3-ylprop-2-enoate
SMILESO=C([O-])/C=C/c1cccnc1.[Na+]
InChIInChI=1S/C8H7NO2.Na/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-6H,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyAEVYJQPEMOMHHF-BJILWQEISA-M
MW171.13 g/mol
LogP-3.15
Rot. Bonds2

About sodium (E)-3-pyridin-3-ylprop-2-enoate

sodium (E)-3-pyridin-3-ylprop-2-enoate (PubChem CID 23685130) has the molecular formula C8H6NNaO2 and a molecular weight of 171.13 g/mol. Its IUPAC name is sodium (E)-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-pyridin-3-ylprop-2-enoate
PubChem CID23685130
Molecular FormulaC8H6NNaO2
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Namesodium (E)-3-pyridin-3-ylprop-2-enoate
SMILESO=C([O-])/C=C/c1cccnc1.[Na+]
InChIInChI=1S/C8H7NO2.Na/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-6H,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyAEVYJQPEMOMHHF-BJILWQEISA-M
XLogP-3.15
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
CID 126510675
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
lithium 3-phenylprop-2-enoate
CID 67041801
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of sodium (E)-3-pyridin-3-ylprop-2-enoate (CID 23685130) is sodium (E)-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for sodium (E)-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for sodium (E)-3-pyridin-3-ylprop-2-enoate is O=C([O-])/C=C/c1cccnc1.[Na+].
What is the InChIKey of sodium (E)-3-pyridin-3-ylprop-2-enoate?
The InChIKey is AEVYJQPEMOMHHF-BJILWQEISA-M. The full InChI is InChI=1S/C8H7NO2.Na/c10-8(11)4-3-7-2-1-5-9-6-7;/h1-6H,(H,10,11);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-3-pyridin-3-ylprop-2-enoate?
sodium (E)-3-pyridin-3-ylprop-2-enoate has a molecular weight of 171.13 g/mol, XLogP of -3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 23685130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).