2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile

C11H8Cl2FN3O — CID 173362943

IUPAC2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C11H8Cl2FN3O/c1-17(2)5-6(4-15)9(18)7-3-8(14)11(13)16-10(7)12/h3,5H,1-2H3
InChIKeyJUGPIQJZXUPAHL-UHFFFAOYSA-N
MW288.11 g/mol
LogP2.68
Rot. Bonds3

About 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile

2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 173362943) has the molecular formula C11H8Cl2FN3O and a molecular weight of 288.11 g/mol. Its IUPAC name is 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID173362943
Molecular FormulaC11H8Cl2FN3O
Molecular Weight288.11 g/mol
Exact Mass287.00
IUPAC Name2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C11H8Cl2FN3O/c1-17(2)5-6(4-15)9(18)7-3-8(14)11(13)16-10(7)12/h3,5H,1-2H3
InChIKeyJUGPIQJZXUPAHL-UHFFFAOYSA-N
XLogP2.68
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 67791369
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 3716089
(2,6-dichloro-5-fluoro-3-pyridinyl)-(2-fluorophenyl)methanone
CID 141317556
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852
2-cyano-N-(2,4-difluorophenyl)-3-(dimethylamino)-N-methylprop-2-enamide
CID 3611810
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
CID 145211765
(E)-3-(dimethylamino)-2-(pyridine-2-carbonyl)prop-2-enenitrile
CID 14673980
(Z)-3-(dimethylamino)-2-(4-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 67791856
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile
CID 158231848
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14726626

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile (CID 173362943) is 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is JUGPIQJZXUPAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3O/c1-17(2)5-6(4-15)9(18)7-3-8(14)11(13)16-10(7)12/h3,5H,1-2H3.
What are the key properties of 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 288.11 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 173362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).