(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate

C13H15Cl2NO2 — CID 2195216

IUPAC(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
SMILESC=C(NOC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H15Cl2NO2/c1-8(13(2,3)4)16-18-12(17)10-6-5-9(14)7-11(10)15/h5-7,16H,1H2,2-4H3
InChIKeyLKQPSRQCWBZVFC-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.21
Rot. Bonds3

About (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate

(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate (PubChem CID 2195216) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
PubChem CID2195216
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
SMILESC=C(NOC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H15Cl2NO2/c1-8(13(2,3)4)16-18-12(17)10-6-5-9(14)7-11(10)15/h5-7,16H,1H2,2-4H3
InChIKeyLKQPSRQCWBZVFC-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate?
The IUPAC name of (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate (CID 2195216) is (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate.
What is the SMILES notation for (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate?
The canonical SMILES for (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate is C=C(NOC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate?
The InChIKey is LKQPSRQCWBZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8(13(2,3)4)16-18-12(17)10-6-5-9(14)7-11(10)15/h5-7,16H,1H2,2-4H3.
What are the key properties of (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate?
(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate has a molecular weight of 288.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate is sourced from PubChem (CID 2195216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).