2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol

C14H10BrFN2O3 — CID 137043347

IUPAC2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol
SMILESCc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-10(2-3-13(8)16)17-7-9-5-11(18(20)21)6-12(15)14(9)19/h2-7,19H,1H3/b17-7+
InChIKeyLJOGOMWYEIESCE-REZTVBANSA-N
MW353.15 g/mol
LogP4.26
Rot. Bonds3

About 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol

2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol (PubChem CID 137043347) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol
PubChem CID137043347
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol
SMILESCc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-10(2-3-13(8)16)17-7-9-5-11(18(20)21)6-12(15)14(9)19/h2-7,19H,1H3/b17-7+
InChIKeyLJOGOMWYEIESCE-REZTVBANSA-N
XLogP4.26
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 54.26
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 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol (CID 137043347) is 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol is Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1F.
What is the InChIKey of 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol?
The InChIKey is LJOGOMWYEIESCE-REZTVBANSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-4-10(2-3-13(8)16)17-7-9-5-11(18(20)21)6-12(15)14(9)19/h2-7,19H,1H3/b17-7+.
What are the key properties of 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol?
2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol has a molecular weight of 353.15 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137043347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).