ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid

C9H15NO3 — CID 164602745

IUPACethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid
SMILESCC.COC1C=C(C(=O)O)C=CN1
InChIInChI=1S/C7H9NO3.C2H6/c1-11-6-4-5(7(9)10)2-3-8-6;1-2/h2-4,6,8H,1H3,(H,9,10);1-2H3
InChIKeyBMTDQKVNSXEQMI-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.11
Rot. Bonds2

About ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid

ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid (PubChem CID 164602745) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid
PubChem CID164602745
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid
SMILESCC.COC1C=C(C(=O)O)C=CN1
InChIInChI=1S/C7H9NO3.C2H6/c1-11-6-4-5(7(9)10)2-3-8-6;1-2/h2-4,6,8H,1H3,(H,9,10);1-2H3
InChIKeyBMTDQKVNSXEQMI-UHFFFAOYSA-N
XLogP1.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid?
The IUPAC name of ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid (CID 164602745) is ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid?
The canonical SMILES for ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid is CC.COC1C=C(C(=O)O)C=CN1.
What is the InChIKey of ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid?
The InChIKey is BMTDQKVNSXEQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C2H6/c1-11-6-4-5(7(9)10)2-3-8-6;1-2/h2-4,6,8H,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid?
ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-1,2-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 164602745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).