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

C11H14BrNO4 — CID 781683

IUPAC2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-4,14-17H,5-7H2/b13-4+
InChIKeyVYXIAZMAMSTAGX-YIXHJXPBSA-N
MW304.14 g/mol
LogP0.29
Rot. Bonds5

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

2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 781683) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID781683
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-4,14-17H,5-7H2/b13-4+
InChIKeyVYXIAZMAMSTAGX-YIXHJXPBSA-N
XLogP0.29
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-hydroxybenzaldehyde oxime
CID 135497889
4-Bromo-2-{(E)-[((E)-2-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}ethyl)imino]methyl}phenol
CID 1676133
4-bromo-2-[(E)-hydrazinylidenemethyl]phenol
CID 135607960
(6Z)-4-Bromo-6-({2-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl}methylidene)cyclohexa-2,4-dien-1-one
CID 135573487
4-Bromo-2-{[(tetrahydro-2-furanylmethyl)imino]methyl}phenol
CID 4376305
CID 4849185
CID 4849185
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
6-[(Benzylamino)methylidene]-4-bromocyclohexa-2,4-dien-1-one
CID 681192
5-Bromo-2-hydroxybenzaldoxime
CID 279603
4-Bromo-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 300886
4-Bromo-2-[(tert-butylimino)methyl]phenol
CID 681182
4-Bromo-2-({[2-(1-cyclohexen-1-yl)ethyl]imino}methyl)phenol
CID 4027763

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol (CID 781683) is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VYXIAZMAMSTAGX-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H14BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-4,14-17H,5-7H2/b13-4+.
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 304.14 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 781683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).