3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol

C13H8Br2N2O3 — CID 3505570

IUPAC3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccccc1/N=C/c1c(Br)ccc(Br)c1O
InChIInChI=1S/C13H8Br2N2O3/c14-9-5-6-10(15)13(18)8(9)7-16-11-3-1-2-4-12(11)17(19)20/h1-7,18H/b16-7+
InChIKeyZMFREQSZKGJRMM-FRKPEAEDSA-N
MW400.03 g/mol
LogP4.58
Rot. Bonds3

About 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol

3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol (PubChem CID 3505570) has the molecular formula C13H8Br2N2O3 and a molecular weight of 400.03 g/mol. Its IUPAC name is 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol
PubChem CID3505570
Molecular FormulaC13H8Br2N2O3
Molecular Weight400.03 g/mol
Exact Mass397.89
IUPAC Name3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccccc1/N=C/c1c(Br)ccc(Br)c1O
InChIInChI=1S/C13H8Br2N2O3/c14-9-5-6-10(15)13(18)8(9)7-16-11-3-1-2-4-12(11)17(19)20/h1-7,18H/b16-7+
InChIKeyZMFREQSZKGJRMM-FRKPEAEDSA-N
XLogP4.58
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol (CID 3505570) is 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol is O=[N+]([O-])c1ccccc1/N=C/c1c(Br)ccc(Br)c1O.
What is the InChIKey of 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol?
The InChIKey is ZMFREQSZKGJRMM-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8Br2N2O3/c14-9-5-6-10(15)13(18)8(9)7-16-11-3-1-2-4-12(11)17(19)20/h1-7,18H/b16-7+.
What are the key properties of 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol?
3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol has a molecular weight of 400.03 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2-[(2-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 3505570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).