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

C10H8N2O2 — CID 169478735

IUPACmethyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(C#N)c1
InChIInChI=1S/C10H8N2O2/c1-14-10(13)3-2-8-4-9(5-11)7-12-6-8/h2-4,6-7H,1H3
InChIKeyZFQQBFDPNVAXMY-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.14
Rot. Bonds2

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

methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate (PubChem CID 169478735) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
PubChem CID169478735
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Namemethyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(C#N)c1
InChIInChI=1S/C10H8N2O2/c1-14-10(13)3-2-8-4-9(5-11)7-12-6-8/h2-4,6-7H,1H3
InChIKeyZFQQBFDPNVAXMY-UHFFFAOYSA-N
XLogP1.14
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate (CID 169478735) is methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate is COC(=O)C=Cc1cncc(C#N)c1.
What is the InChIKey of methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate?
The InChIKey is ZFQQBFDPNVAXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-14-10(13)3-2-8-4-9(5-11)7-12-6-8/h2-4,6-7H,1H3.
What are the key properties of methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate?
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate has a molecular weight of 188.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).