2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol

C16H23BrN2O7 — CID 137270401

IUPAC2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)/N=C/c1cc(Br)cc(/C=N/C(CO)(CO)CO)c1O
InChIInChI=1S/C16H23BrN2O7/c17-13-1-11(3-18-15(5-20,6-21)7-22)14(26)12(2-13)4-19-16(8-23,9-24)10-25/h1-4,20-26H,5-10H2/b18-3+,19-4+
InChIKeyGUDLBUOCZBDVCH-SIIFSSGUSA-N
MW435.27 g/mol
LogP-1.58
Rot. Bonds10

About 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 137270401) has the molecular formula C16H23BrN2O7 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID137270401
Molecular FormulaC16H23BrN2O7
Molecular Weight435.27 g/mol
Exact Mass434.07
IUPAC Name2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)/N=C/c1cc(Br)cc(/C=N/C(CO)(CO)CO)c1O
InChIInChI=1S/C16H23BrN2O7/c17-13-1-11(3-18-15(5-20,6-21)7-22)14(26)12(2-13)4-19-16(8-23,9-24)10-25/h1-4,20-26H,5-10H2/b18-3+,19-4+
InChIKeyGUDLBUOCZBDVCH-SIIFSSGUSA-N
XLogP-1.58
TPSA166.33 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 5-1.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
2,4-dibromo-6-[[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 139083032
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
4-bromo-2-(hydroxyiminomethyl)-6-iodophenol
CID 1494403
2,4-dibromo-6-(3-hydroxyprop-1-enyl)phenol
CID 169454368
2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol
CID 136746748
2,4-dibromo-6-[(methylhydrazinylidene)methyl]phenol;phosphoric acid
CID 136577523
2,4-dibromo-6-[[4-[2-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenol
CID 4996119
N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
CID 135684113
2,4-dibromo-6-(3-bromoprop-1-enyl)phenol
CID 169476608
N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol (CID 137270401) is 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)/N=C/c1cc(Br)cc(/C=N/C(CO)(CO)CO)c1O.
What is the InChIKey of 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is GUDLBUOCZBDVCH-SIIFSSGUSA-N. The full InChI is InChI=1S/C16H23BrN2O7/c17-13-1-11(3-18-15(5-20,6-21)7-22)14(26)12(2-13)4-19-16(8-23,9-24)10-25/h1-4,20-26H,5-10H2/b18-3+,19-4+.
What are the key properties of 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 435.27 g/mol, XLogP of -1.58, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 137270401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).