6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane

C9H15NO2 — CID 143692440

IUPAC6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane
SMILESCC.NC1=CCCC=C1C(=O)O
InChIInChI=1S/C7H9NO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3
InChIKeyWKDRQKYWFWYDLD-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.66
Rot. Bonds1

About 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane

6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane (PubChem CID 143692440) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane.

Molecular Properties

Compound Name6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane
PubChem CID143692440
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane
SMILESCC.NC1=CCCC=C1C(=O)O
InChIInChI=1S/C7H9NO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3
InChIKeyWKDRQKYWFWYDLD-UHFFFAOYSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane?
The IUPAC name of 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane (CID 143692440) is 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane.
What is the SMILES notation for 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane?
The canonical SMILES for 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane is CC.NC1=CCCC=C1C(=O)O.
What is the InChIKey of 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane?
The InChIKey is WKDRQKYWFWYDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C2H6/c8-6-4-2-1-3-5(6)7(9)10;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3.
What are the key properties of 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane?
6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane has a molecular weight of 169.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminocyclohexa-1,5-diene-1-carboxylic acid;ethane is sourced from PubChem (CID 143692440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).