2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol

C11H10BrClN4O — CID 168631325

IUPAC2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
SMILESCc1cn(N=Cc2c(O)ccc(Cl)c2Br)c(N)n1
InChIInChI=1S/C11H10BrClN4O/c1-6-5-17(11(14)16-6)15-4-7-9(18)3-2-8(13)10(7)12/h2-5,18H,1H3,(H2,14,16)
InChIKeyKUPAXGVDPBSDSO-UHFFFAOYSA-N
MW329.59 g/mol
LogP2.78
Rot. Bonds2

About 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol

2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol (PubChem CID 168631325) has the molecular formula C11H10BrClN4O and a molecular weight of 329.59 g/mol. Its IUPAC name is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
PubChem CID168631325
Molecular FormulaC11H10BrClN4O
Molecular Weight329.59 g/mol
Exact Mass327.97
IUPAC Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
SMILESCc1cn(N=Cc2c(O)ccc(Cl)c2Br)c(N)n1
InChIInChI=1S/C11H10BrClN4O/c1-6-5-17(11(14)16-6)15-4-7-9(18)3-2-8(13)10(7)12/h2-5,18H,1H3,(H2,14,16)
InChIKeyKUPAXGVDPBSDSO-UHFFFAOYSA-N
XLogP2.78
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol?
The IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol (CID 168631325) is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol.
What is the SMILES notation for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol?
The canonical SMILES for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol is Cc1cn(N=Cc2c(O)ccc(Cl)c2Br)c(N)n1.
What is the InChIKey of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol?
The InChIKey is KUPAXGVDPBSDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O/c1-6-5-17(11(14)16-6)15-4-7-9(18)3-2-8(13)10(7)12/h2-5,18H,1H3,(H2,14,16).
What are the key properties of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol?
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol has a molecular weight of 329.59 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol is sourced from PubChem (CID 168631325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).