2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid

C11H17NO2 — CID 130242596

IUPAC2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid
SMILESCC1C=C(CC(=O)O)C=CC1N(C)C
InChIInChI=1S/C11H17NO2/c1-8-6-9(7-11(13)14)4-5-10(8)12(2)3/h4-6,8,10H,7H2,1-3H3,(H,13,14)
InChIKeySLYMVEKOIIUROO-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid

2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 130242596) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID130242596
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid
SMILESCC1C=C(CC(=O)O)C=CC1N(C)C
InChIInChI=1S/C11H17NO2/c1-8-6-9(7-11(13)14)4-5-10(8)12(2)3/h4-6,8,10H,7H2,1-3H3,(H,13,14)
InChIKeySLYMVEKOIIUROO-UHFFFAOYSA-N
XLogP1.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid (CID 130242596) is 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid is CC1C=C(CC(=O)O)C=CC1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is SLYMVEKOIIUROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8-6-9(7-11(13)14)4-5-10(8)12(2)3/h4-6,8,10H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid?
2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 195.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-methylcyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 130242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).