(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile

C18H17N3O2 — CID 6517665

IUPAC(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile
SMILESCc1ccccc1Oc1ncccc1C(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C18H17N3O2/c1-13-7-4-5-9-16(13)23-18-15(8-6-10-20-18)17(22)14(11-19)12-21(2)3/h4-10,12H,1-3H3/b14-12+
InChIKeyUUNNQPFANKIKTH-WYMLVPIESA-N
MW307.35 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile (PubChem CID 6517665) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile
PubChem CID6517665
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile
SMILESCc1ccccc1Oc1ncccc1C(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C18H17N3O2/c1-13-7-4-5-9-16(13)23-18-15(8-6-10-20-18)17(22)14(11-19)12-21(2)3/h4-10,12H,1-3H3/b14-12+
InChIKeyUUNNQPFANKIKTH-WYMLVPIESA-N
XLogP3.33
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.33
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 (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile (CID 6517665) is (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile is Cc1ccccc1Oc1ncccc1C(=O)/C(C#N)=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile?
The InChIKey is UUNNQPFANKIKTH-WYMLVPIESA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-7-4-5-9-16(13)23-18-15(8-6-10-20-18)17(22)14(11-19)12-21(2)3/h4-10,12H,1-3H3/b14-12+.
What are the key properties of (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[2-(2-methylphenoxy)pyridine-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 6517665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).