3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol

C12H13IN4O2 — CID 168630802

IUPAC3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
SMILESCOc1ccc(C=Nn2cc(C)nc2N)c(I)c1O
InChIInChI=1S/C12H13IN4O2/c1-7-6-17(12(14)16-7)15-5-8-3-4-9(19-2)11(18)10(8)13/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyBSBCKYRDCQKGDR-UHFFFAOYSA-N
MW372.17 g/mol
LogP1.97
Rot. Bonds3

About 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol

3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol (PubChem CID 168630802) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
PubChem CID168630802
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Name3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
SMILESCOc1ccc(C=Nn2cc(C)nc2N)c(I)c1O
InChIInChI=1S/C12H13IN4O2/c1-7-6-17(12(14)16-7)15-5-8-3-4-9(19-2)11(18)10(8)13/h3-6,18H,1-2H3,(H2,14,16)
InChIKeyBSBCKYRDCQKGDR-UHFFFAOYSA-N
XLogP1.97
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628488
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[(2-iodo-6-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631211
1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628638
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
CID 168631311
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628519
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630534
1-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630642
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
CID 168631323
2-[(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]guanidine
CID 168591738
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
CID 168630514

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol (CID 168630802) is 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol is COc1ccc(C=Nn2cc(C)nc2N)c(I)c1O.
What is the InChIKey of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol?
The InChIKey is BSBCKYRDCQKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c1-7-6-17(12(14)16-7)15-5-8-3-4-9(19-2)11(18)10(8)13/h3-6,18H,1-2H3,(H2,14,16).
What are the key properties of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol?
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol has a molecular weight of 372.17 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 168630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).