4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol

C11H9BrN4O2 — CID 135421695

IUPAC4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIInChI=1S/C11H9BrN4O2/c12-8-5-13-11(14-6-8)16-15-4-7-1-2-9(17)3-10(7)18/h1-6,17-18H,(H,13,14,16)/b15-4+
InChIKeyQXJFPQOMUJKGCR-SYZQJQIISA-N
MW309.12 g/mol
LogP2.10
Rot. Bonds3

About 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135421695) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135421695
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIInChI=1S/C11H9BrN4O2/c12-8-5-13-11(14-6-8)16-15-4-7-1-2-9(17)3-10(7)18/h1-6,17-18H,(H,13,14,16)/b15-4+
InChIKeyQXJFPQOMUJKGCR-SYZQJQIISA-N
XLogP2.10
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Bromo-pyrimidin-2-yl)-hydrazonomethyl]-phenol
CID 135458767
2,4-Dimethoxybenzaldehyde (5-bromo-2-pyrimidinyl)hydrazone
CID 5332798
4-[[2-(5-Bromopyrimidin-2-yl)hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421694
4-[(E)-[(6-amino-5-nitropyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135615761
3-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]benzene-1,2-diol
CID 155517100
2-[(E)-[(5-fluoropyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 137225102
5-[(2,4-Diaminopyrimidin-5-yl)methyl]benzene-1,3-diol
CID 44279239
5-[(Z)-2-(2,4-diaminopyrimidin-5-yl)ethenyl]benzene-1,2,3-triol
CID 44420573
2-[(E)-[(5-chloropyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 137174985
2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
CID 137225103
5-methyl-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
CID 155515109
2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 155529342

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135421695) is 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1.
What is the InChIKey of 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is QXJFPQOMUJKGCR-SYZQJQIISA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-5-13-11(14-6-8)16-15-4-7-1-2-9(17)3-10(7)18/h1-6,17-18H,(H,13,14,16)/b15-4+.
What are the key properties of 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 309.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5-bromopyrimidin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).