methyl 4-(4-cyano-2-pyridinyl)but-3-enoate

C11H10N2O2 — CID 170500535

IUPACmethyl 4-(4-cyano-2-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C#N)ccn1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)4-2-3-10-7-9(8-12)5-6-13-10/h2-3,5-7H,4H2,1H3
InChIKeyDTAZUOHACIOSNQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.53
Rot. Bonds3

About methyl 4-(4-cyano-2-pyridinyl)but-3-enoate

methyl 4-(4-cyano-2-pyridinyl)but-3-enoate (PubChem CID 170500535) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 4-(4-cyano-2-pyridinyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-2-pyridinyl)but-3-enoate
PubChem CID170500535
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 4-(4-cyano-2-pyridinyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C#N)ccn1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)4-2-3-10-7-9(8-12)5-6-13-10/h2-3,5-7H,4H2,1H3
InChIKeyDTAZUOHACIOSNQ-UHFFFAOYSA-N
XLogP1.53
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-2-pyridinyl)but-3-enoate?
The IUPAC name of methyl 4-(4-cyano-2-pyridinyl)but-3-enoate (CID 170500535) is methyl 4-(4-cyano-2-pyridinyl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-cyano-2-pyridinyl)but-3-enoate?
The canonical SMILES for methyl 4-(4-cyano-2-pyridinyl)but-3-enoate is COC(=O)CC=Cc1cc(C#N)ccn1.
What is the InChIKey of methyl 4-(4-cyano-2-pyridinyl)but-3-enoate?
The InChIKey is DTAZUOHACIOSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)4-2-3-10-7-9(8-12)5-6-13-10/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 4-(4-cyano-2-pyridinyl)but-3-enoate?
methyl 4-(4-cyano-2-pyridinyl)but-3-enoate has a molecular weight of 202.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-2-pyridinyl)but-3-enoate is sourced from PubChem (CID 170500535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).