5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol

C14H12BrNO4 — CID 168964486

IUPAC5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol
SMILESCN(c1ccc(Br)cc1)c1ccc2c(c1)OC(O)(O)O2
InChIInChI=1S/C14H12BrNO4/c1-16(10-4-2-9(15)3-5-10)11-6-7-12-13(8-11)20-14(17,18)19-12/h2-8,17-18H,1H3
InChIKeyOWQIXOCNSZKHMS-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.58
Rot. Bonds2

About 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol

5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol (PubChem CID 168964486) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol.

Molecular Properties

Compound Name5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol
PubChem CID168964486
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol
SMILESCN(c1ccc(Br)cc1)c1ccc2c(c1)OC(O)(O)O2
InChIInChI=1S/C14H12BrNO4/c1-16(10-4-2-9(15)3-5-10)11-6-7-12-13(8-11)20-14(17,18)19-12/h2-8,17-18H,1H3
InChIKeyOWQIXOCNSZKHMS-UHFFFAOYSA-N
XLogP2.58
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol?
The IUPAC name of 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol (CID 168964486) is 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol.
What is the SMILES notation for 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol?
The canonical SMILES for 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol is CN(c1ccc(Br)cc1)c1ccc2c(c1)OC(O)(O)O2.
What is the InChIKey of 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol?
The InChIKey is OWQIXOCNSZKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-16(10-4-2-9(15)3-5-10)11-6-7-12-13(8-11)20-14(17,18)19-12/h2-8,17-18H,1H3.
What are the key properties of 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol?
5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol has a molecular weight of 338.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol is sourced from PubChem (CID 168964486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).