methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate

C10H6N2O2 — CID 122242860

IUPACmethyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C#N)cn1
InChIInChI=1S/C10H6N2O2/c1-14-10(13)5-4-9-3-2-8(6-11)7-12-9/h2-3,7H,1H3
InChIKeyPIPKNRISODQALD-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.48
Rot. Bonds

About methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate

methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate (PubChem CID 122242860) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate
PubChem CID122242860
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Namemethyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C#N)cn1
InChIInChI=1S/C10H6N2O2/c1-14-10(13)5-4-9-3-2-8(6-11)7-12-9/h2-3,7H,1H3
InChIKeyPIPKNRISODQALD-UHFFFAOYSA-N
XLogP0.48
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-Cyano-3-(3-pyridyl)acrylate
CID 5399040
5-((6-Methylpyridin-2-yl)ethynyl)nicotinonitrile
CID 46861851
6-Methylpyridine-3-carbonitrile
CID 281995
2-Propenoic acid, 2-cyano-3-(3-pyridinyl)-, ethyl ester
CID 736273
Ethyl 2-cyano-3-(3-pyridinyl)acrylate
CID 736274
2,4-Pyridinedicarbonitrile
CID 120144
2-Methyl-4-(6-methyl-3-pyridinyl)-3-butyn-2-ol
CID 99358
2-Methylpyridine-4-carbonitrile
CID 11959073
2,3-Dicyanopyridine
CID 28302
2-Ethylisonicotinonitrile
CID 73739
5-Methylpicolinonitrile
CID 74183
2-Cyano-4-methylpyridine
CID 88739

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate?
The IUPAC name of methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate (CID 122242860) is methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate is COC(=O)C#Cc1ccc(C#N)cn1.
What is the InChIKey of methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate?
The InChIKey is PIPKNRISODQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-14-10(13)5-4-9-3-2-8(6-11)7-12-9/h2-3,7H,1H3.
What are the key properties of methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate?
methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate has a molecular weight of 186.17 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-2-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 122242860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).