2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C17H13Cl2N3O2 — CID 3716089

IUPAC2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccnc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2N3O2/c1-22(2)10-11(9-20)16(23)15-4-3-5-21-17(15)24-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3
InChIKeyACDUJRCPHICPOG-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.33
Rot. Bonds5

About 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile

2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 3716089) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID3716089
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccnc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2N3O2/c1-22(2)10-11(9-20)16(23)15-4-3-5-21-17(15)24-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3
InChIKeyACDUJRCPHICPOG-UHFFFAOYSA-N
XLogP4.33
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.33
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 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 3716089) is 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cccnc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is ACDUJRCPHICPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c1-22(2)10-11(9-20)16(23)15-4-3-5-21-17(15)24-14-7-12(18)6-13(19)8-14/h3-8,10H,1-2H3.
What are the key properties of 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 362.22 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenoxy)pyridine-3-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 3716089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).