2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid

C10H14ClNO2 — CID 91085810

IUPAC2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C1=CCC(Cl)C=C1
InChIInChI=1S/C10H14ClNO2/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7/h3-5,8-9H,6H2,1-2H3,(H,13,14)
InChIKeyIFOSFBPVCNCEHI-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.49
Rot. Bonds3

About 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid

2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid (PubChem CID 91085810) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid
PubChem CID91085810
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C1=CCC(Cl)C=C1
InChIInChI=1S/C10H14ClNO2/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7/h3-5,8-9H,6H2,1-2H3,(H,13,14)
InChIKeyIFOSFBPVCNCEHI-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid?
The IUPAC name of 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid (CID 91085810) is 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid.
What is the SMILES notation for 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid?
The canonical SMILES for 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid is CN(C)C(C(=O)O)C1=CCC(Cl)C=C1.
What is the InChIKey of 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid?
The InChIKey is IFOSFBPVCNCEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7/h3-5,8-9H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid?
2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid has a molecular weight of 215.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid is sourced from PubChem (CID 91085810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).