methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate

C11H11N3O2 — CID 73374399

IUPACmethyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)C(C#N)=CNCc1cccnc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10(5-12)8-14-7-9-3-2-4-13-6-9/h2-4,6,8,14H,7H2,1H3
InChIKeyPQQPVDYTLWHTFC-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate

methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate (PubChem CID 73374399) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
PubChem CID73374399
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate
SMILESCOC(=O)C(C#N)=CNCc1cccnc1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)10(5-12)8-14-7-9-3-2-4-13-6-9/h2-4,6,8,14H,7H2,1H3
InChIKeyPQQPVDYTLWHTFC-UHFFFAOYSA-N
XLogP0.75
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(pyridin-3-ylmethylamino)methylidene]propanedinitrile
CID 17199659
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-2-cyano-N-(4-nitrophenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108852920
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832121
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate (CID 73374399) is methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate is COC(=O)C(C#N)=CNCc1cccnc1.
What is the InChIKey of methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The InChIKey is PQQPVDYTLWHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)10(5-12)8-14-7-9-3-2-4-13-6-9/h2-4,6,8,14H,7H2,1H3.
What are the key properties of methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate?
methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 73374399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).