ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid

C9H17NO2 — CID 90696525

IUPACethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC.CN1CC=C(C(=O)O)CC1
InChIInChI=1S/C7H11NO2.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h2H,3-5H2,1H3,(H,9,10);1-2H3
InChIKeyBOZXTWREZGMSDS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds1

About ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid

ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 90696525) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
PubChem CID90696525
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC.CN1CC=C(C(=O)O)CC1
InChIInChI=1S/C7H11NO2.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h2H,3-5H2,1H3,(H,9,10);1-2H3
InChIKeyBOZXTWREZGMSDS-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The IUPAC name of ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 90696525) is ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The canonical SMILES for ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid is CC.CN1CC=C(C(=O)O)CC1.
What is the InChIKey of ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The InChIKey is BOZXTWREZGMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h2H,3-5H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 90696525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).