3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol

C13H9Br2IN2O2 — CID 3419440

IUPAC3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(I)cn2)c1O
InChIInChI=1S/C13H9Br2IN2O2/c1-20-10-4-9(14)12(15)8(13(10)19)6-18-11-3-2-7(16)5-17-11/h2-6,19H,1H3/b18-6+
InChIKeyBSUFQDKAXGABQU-NGYBGAFCSA-N
MW511.94 g/mol
LogP4.68
Rot. Bonds3

About 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol

3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol (PubChem CID 3419440) has the molecular formula C13H9Br2IN2O2 and a molecular weight of 511.94 g/mol. Its IUPAC name is 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol
PubChem CID3419440
Molecular FormulaC13H9Br2IN2O2
Molecular Weight511.94 g/mol
Exact Mass509.81
IUPAC Name3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(I)cn2)c1O
InChIInChI=1S/C13H9Br2IN2O2/c1-20-10-4-9(14)12(15)8(13(10)19)6-18-11-3-2-7(16)5-17-11/h2-6,19H,1H3/b18-6+
InChIKeyBSUFQDKAXGABQU-NGYBGAFCSA-N
XLogP4.68
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide
CID 3342367
3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
CID 1379409
2-[(4-anilinophenyl)iminomethyl]-3,4-dibromo-6-methoxyphenol
CID 171981143
3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
CID 3984239
4-bromo-2-methoxy-6-[(5-methyl-2-pyridinyl)iminomethyl]phenol
CID 871909
5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4600415
3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135411971
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135578986
3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
CID 1278264
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
3,4-dibromo-2-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-6-ethoxyphenol
CID 4630823

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol (CID 3419440) is 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N/c2ccc(I)cn2)c1O.
What is the InChIKey of 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol?
The InChIKey is BSUFQDKAXGABQU-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H9Br2IN2O2/c1-20-10-4-9(14)12(15)8(13(10)19)6-18-11-3-2-7(16)5-17-11/h2-6,19H,1H3/b18-6+.
What are the key properties of 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol?
3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol has a molecular weight of 511.94 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 3419440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).