1,2-dihydropyridin-2-ylmethyl acetate

C8H11NO2 — CID 19041004

IUPAC1,2-dihydropyridin-2-ylmethyl acetate
SMILESCC(=O)OCC1C=CC=CN1
InChIInChI=1S/C8H11NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5,8-9H,6H2,1H3
InChIKeyQDCKTYMXPHHUFS-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.59
Rot. Bonds2

About 1,2-dihydropyridin-2-ylmethyl acetate

1,2-dihydropyridin-2-ylmethyl acetate (PubChem CID 19041004) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,2-dihydropyridin-2-ylmethyl acetate.

Molecular Properties

Compound Name1,2-dihydropyridin-2-ylmethyl acetate
PubChem CID19041004
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1,2-dihydropyridin-2-ylmethyl acetate
SMILESCC(=O)OCC1C=CC=CN1
InChIInChI=1S/C8H11NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5,8-9H,6H2,1H3
InChIKeyQDCKTYMXPHHUFS-UHFFFAOYSA-N
XLogP0.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1,2-dihydropyridine-2-carboxylate
CID 17887853
Tert-butyl 1,2-dihydropyridine-2-carboxylate
CID 18704725
Ethyl 4-methyl-1,2-dihydropyridine-2-carboxylate
CID 18707191
2-(Dimethylamino)ethyl 1,2-dihydropyridine-2-carboxylate
CID 18707366
2-(1,2-Dihydropyridin-2-ylmethoxy)acetic acid
CID 20248141
ethyl 2-methyl-1H-pyridine-2-carboxylate
CID 21219562
Ethyl 1,2-dihydropyridine-2-carboxylate
CID 22741614
2-(1,2-Dihydropyridin-2-ylmethoxy)ethanamine
CID 23320843
Ethyl 2-(cyclohexa-2,4-dien-1-ylamino)acetate
CID 67201141
2,2,2-Trichloroethyl 1,2-dihydropyridine-2-carboxylate
CID 69324663
ethyl 2-amino-4-chloro-1H-pyridine-2-carboxylate
CID 70006310
1,2-Dihydropyridine-2-carbonyl 1,2-dihydropyridine-2-carboxylate
CID 88431681

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridin-2-ylmethyl acetate?
The IUPAC name of 1,2-dihydropyridin-2-ylmethyl acetate (CID 19041004) is 1,2-dihydropyridin-2-ylmethyl acetate.
What is the SMILES notation for 1,2-dihydropyridin-2-ylmethyl acetate?
The canonical SMILES for 1,2-dihydropyridin-2-ylmethyl acetate is CC(=O)OCC1C=CC=CN1.
What is the InChIKey of 1,2-dihydropyridin-2-ylmethyl acetate?
The InChIKey is QDCKTYMXPHHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5,8-9H,6H2,1H3.
What are the key properties of 1,2-dihydropyridin-2-ylmethyl acetate?
1,2-dihydropyridin-2-ylmethyl acetate has a molecular weight of 153.18 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridin-2-ylmethyl acetate is sourced from PubChem (CID 19041004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).