2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid

C10H15NO2 — CID 90829822

IUPAC2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C10H15NO2/c1-11(2)9(10(12)13)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)
InChIKeyFUNXQPTYTSUMTB-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.28
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid

2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid (PubChem CID 90829822) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid
PubChem CID90829822
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C10H15NO2/c1-11(2)9(10(12)13)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13)
InChIKeyFUNXQPTYTSUMTB-UHFFFAOYSA-N
XLogP1.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid (CID 90829822) is 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid is CN(C)C(C(=O)O)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid?
The InChIKey is FUNXQPTYTSUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-11(2)9(10(12)13)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid?
2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid has a molecular weight of 181.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-2-(dimethylamino)acetic acid is sourced from PubChem (CID 90829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).