(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C17H13F2N3O2 — CID 6067861

IUPAC(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O2/c1-22(2)10-11(9-20)16(23)13-4-3-7-21-17(13)24-15-6-5-12(18)8-14(15)19/h3-8,10H,1-2H3/b11-10+
InChIKeyZLSCRVKIRLVCNU-ZHACJKMWSA-N
MW329.31 g/mol
LogP3.30
Rot. Bonds5

About (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile

(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 6067861) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID6067861
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O2/c1-22(2)10-11(9-20)16(23)13-4-3-7-21-17(13)24-15-6-5-12(18)8-14(15)19/h3-8,10H,1-2H3/b11-10+
InChIKeyZLSCRVKIRLVCNU-ZHACJKMWSA-N
XLogP3.30
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 6067861) is (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F.
What is the InChIKey of (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is ZLSCRVKIRLVCNU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-22(2)10-11(9-20)16(23)13-4-3-7-21-17(13)24-15-6-5-12(18)8-14(15)19/h3-8,10H,1-2H3/b11-10+.
What are the key properties of (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
(E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 329.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,4-difluorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 6067861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).