5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol

C13H10BrNO4 — CID 168964159

IUPAC5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol
SMILESOC1(O)Oc2ccc(Nc3ccc(Br)cc3)cc2O1
InChIInChI=1S/C13H10BrNO4/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)19-13(16,17)18-11/h1-7,15-17H
InChIKeyPDMAHQYBLMYEJY-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.56
Rot. Bonds2

About 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol

5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol (PubChem CID 168964159) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol.

Molecular Properties

Compound Name5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol
PubChem CID168964159
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol
SMILESOC1(O)Oc2ccc(Nc3ccc(Br)cc3)cc2O1
InChIInChI=1S/C13H10BrNO4/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)19-13(16,17)18-11/h1-7,15-17H
InChIKeyPDMAHQYBLMYEJY-UHFFFAOYSA-N
XLogP2.56
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-N-methylanilino)-1,3-benzodioxole-2,2-diol
CID 168964486
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-bromoanilino)benzamide
CID 61306724
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 146648080
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 43245747
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
3-N,6-N-bis(4-bromophenyl)pyridazine-3,6-diamine
CID 6413000
2-amino-4-(4-bromoanilino)benzoic acid
CID 104500151
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol?
The IUPAC name of 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol (CID 168964159) is 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol.
What is the SMILES notation for 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol?
The canonical SMILES for 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol is OC1(O)Oc2ccc(Nc3ccc(Br)cc3)cc2O1.
What is the InChIKey of 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol?
The InChIKey is PDMAHQYBLMYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c14-8-1-3-9(4-2-8)15-10-5-6-11-12(7-10)19-13(16,17)18-11/h1-7,15-17H.
What are the key properties of 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol?
5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol has a molecular weight of 324.13 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol is sourced from PubChem (CID 168964159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).