1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one

C10H12N2O — CID 70424436

IUPAC1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one
SMILESC=CC(=O)c1ncccc1N(C)C
InChIInChI=1S/C10H12N2O/c1-4-9(13)10-8(12(2)3)6-5-7-11-10/h4-7H,1H2,2-3H3
InChIKeyWWAGSSLWUGROHU-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.52
Rot. Bonds3

About 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one

1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one (PubChem CID 70424436) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one
PubChem CID70424436
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one
SMILESC=CC(=O)c1ncccc1N(C)C
InChIInChI=1S/C10H12N2O/c1-4-9(13)10-8(12(2)3)6-5-7-11-10/h4-7H,1H2,2-3H3
InChIKeyWWAGSSLWUGROHU-UHFFFAOYSA-N
XLogP1.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one (CID 70424436) is 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one is C=CC(=O)c1ncccc1N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is WWAGSSLWUGROHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-4-9(13)10-8(12(2)3)6-5-7-11-10/h4-7H,1H2,2-3H3.
What are the key properties of 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one?
1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 70424436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).