4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol

C8H10BrNO3 — CID 117372654

IUPAC4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol
SMILESCONCc1c(Br)ccc(O)c1O
InChIInChI=1S/C8H10BrNO3/c1-13-10-4-5-6(9)2-3-7(11)8(5)12/h2-3,10-12H,4H2,1H3
InChIKeyPSZJDVDGRBYCNA-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.51
Rot. Bonds3

About 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol

4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol (PubChem CID 117372654) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol
PubChem CID117372654
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol
SMILESCONCc1c(Br)ccc(O)c1O
InChIInChI=1S/C8H10BrNO3/c1-13-10-4-5-6(9)2-3-7(11)8(5)12/h2-3,10-12H,4H2,1H3
InChIKeyPSZJDVDGRBYCNA-UHFFFAOYSA-N
XLogP1.51
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[(methoxyamino)methyl]-4-methylphenol
CID 117287079
3-(2-aminopropyl)-4-bromobenzene-1,2-diol
CID 117366974
4-[(methoxyamino)methyl]-2,3-dihydro-1H-inden-5-ol
CID 117283819
4,6-difluoro-5-[(methoxyamino)methyl]benzene-1,3-diol
CID 117293074
6-chloro-2-[(methoxyamino)methyl]-3-methylphenol
CID 117290479
1-(4-bromo-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117441818
2-[(methoxyamino)methyl]-6-methyl-3-propan-2-ylphenol
CID 117299228
4-bromo-2-methylbenzene-1,3-diol
CID 15004925
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
4-bromo-2-ethyl-6-[(methoxyamino)methyl]phenol
CID 117404007
1-(3-bromo-2,5,6-trimethoxyphenyl)-N-methoxymethanamine
CID 117491265
4-bromo-2-(methoxymethyl)-3-methylphenol
CID 21099368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol (CID 117372654) is 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol is CONCc1c(Br)ccc(O)c1O.
What is the InChIKey of 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol?
The InChIKey is PSZJDVDGRBYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c1-13-10-4-5-6(9)2-3-7(11)8(5)12/h2-3,10-12H,4H2,1H3.
What are the key properties of 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol?
4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol has a molecular weight of 248.08 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 117372654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).