(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate

C14H17Cl2NO3 — CID 107051597

IUPAC(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate
SMILESCC1CC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC(C)O1
InChIInChI=1S/C14H17Cl2NO3/c1-7-5-9(6-8(2)19-7)20-14(18)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyDHBUNTCIAAFVHS-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.69
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate

(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate (PubChem CID 107051597) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate
PubChem CID107051597
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate
SMILESCC1CC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC(C)O1
InChIInChI=1S/C14H17Cl2NO3/c1-7-5-9(6-8(2)19-7)20-14(18)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyDHBUNTCIAAFVHS-UHFFFAOYSA-N
XLogP3.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate (CID 107051597) is (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate is CC1CC(OC(=O)c2c(Cl)ccc(Cl)c2N)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate?
The InChIKey is DHBUNTCIAAFVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-7-5-9(6-8(2)19-7)20-14(18)12-10(15)3-4-11(16)13(12)17/h3-4,7-9H,5-6,17H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate?
(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate has a molecular weight of 318.20 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate is sourced from PubChem (CID 107051597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).