4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol

C13H11BrN2O5 — CID 107730942

IUPAC4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(Br)c(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H11BrN2O5/c14-9-3-2-8(16(20)21)5-10(9)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2
InChIKeyQYSQVEAEVCNDRB-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.09
Rot. Bonds4

About 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol

4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol (PubChem CID 107730942) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
PubChem CID107730942
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(Br)c(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H11BrN2O5/c14-9-3-2-8(16(20)21)5-10(9)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2
InChIKeyQYSQVEAEVCNDRB-UHFFFAOYSA-N
XLogP3.09
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol (CID 107730942) is 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol is O=[N+]([O-])c1ccc(Br)c(NCc2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol?
The InChIKey is QYSQVEAEVCNDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c14-9-3-2-8(16(20)21)5-10(9)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2.
What are the key properties of 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol?
4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol has a molecular weight of 355.14 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).