(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile

C11H11N3O — CID 14673979

IUPAC(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccncc1
InChIInChI=1S/C11H11N3O/c1-14(2)8-10(7-12)11(15)9-3-5-13-6-4-9/h3-6,8H,1-2H3/b10-8+
InChIKeyOCDNCRXNTJOXDB-CSKARUKUSA-N
MW201.23 g/mol
LogP1.23
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile (PubChem CID 14673979) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
PubChem CID14673979
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1ccncc1
InChIInChI=1S/C11H11N3O/c1-14(2)8-10(7-12)11(15)9-3-5-13-6-4-9/h3-6,8H,1-2H3/b10-8+
InChIKeyOCDNCRXNTJOXDB-CSKARUKUSA-N
XLogP1.23
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(E)-2-cyano-3-(dimethylamino)-N-pyridin-4-ylprop-2-enamide
CID 2799818
(E)-3-(dimethylamino)-2-(pyridine-2-carbonyl)prop-2-enenitrile
CID 14673980
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
CID 74062379
(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 67791369
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
CID 3284313
1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
CID 54421976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile (CID 14673979) is (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1ccncc1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile?
The InChIKey is OCDNCRXNTJOXDB-CSKARUKUSA-N. The full InChI is InChI=1S/C11H11N3O/c1-14(2)8-10(7-12)11(15)9-3-5-13-6-4-9/h3-6,8H,1-2H3/b10-8+.
What are the key properties of (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile has a molecular weight of 201.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 14673979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).