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

C14H10BrFN2O3 — CID 137085879

IUPAC4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-11(2-3-12(8)16)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/b17-7+
InChIKeyOCCOEZKQMPZACH-REZTVBANSA-N
MW353.15 g/mol
LogP4.26
Rot. Bonds3

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

4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol (PubChem CID 137085879) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol
PubChem CID137085879
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-4-11(2-3-12(8)16)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/b17-7+
InChIKeyOCCOEZKQMPZACH-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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Related Compounds

4-bromo-2-{(E)-[(2-fluorophenyl)imino]methyl}phenol
CID 710140
N-(5-Bromo-2-hydroxybenzylidene)-2-hydroxyaniline
CID 352427
2-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
4-Bromo-2-methyl-6-nitrophenol
CID 21507492
2,4-Dibromo-6-{(E)-[(2-hydroxy-5-nitrophenyl)imino]methyl}phenol
CID 4020983
Phenol, 2-(4-fluorophenyliminomethyl)-6-nitro-
CID 554585
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848
5-Bromo-2-hydroxy-3-nitro-benzaldehyde O-methyl-oxime
CID 136110927
4-bromo-2-{(E)-[(4-fluorophenyl)imino]methyl}phenol
CID 707393
2-[(E)-[(4-Bromo-3-nitrophenyl)methylidene]amino]-4-methylphenol
CID 4067765
Phenol, 2-(4-iodophenyliminomethyl)-6-nitro-
CID 555080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol (CID 137085879) is 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol is Cc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1F.
What is the InChIKey of 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is OCCOEZKQMPZACH-REZTVBANSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-4-11(2-3-12(8)16)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/b17-7+.
What are the key properties of 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol?
4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-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 4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 137085879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).