4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate

C15H12BrN2O3- — CID 7774488

IUPAC4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
SMILESCCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C15H13BrN2O3/c1-2-10-3-5-13(6-4-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+
InChIKeyIHNJLBDBVZDTEP-RQZCQDPDSA-M
MW348.18 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate

4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate (PubChem CID 7774488) has the molecular formula C15H12BrN2O3- and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
PubChem CID7774488
Molecular FormulaC15H12BrN2O3-
Molecular Weight348.18 g/mol
Exact Mass347.00
IUPAC Name4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
SMILESCCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C15H13BrN2O3/c1-2-10-3-5-13(6-4-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+
InChIKeyIHNJLBDBVZDTEP-RQZCQDPDSA-M
XLogP3.74
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
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

1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126219225
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
potassium 4-bromo-2-formyl-6-nitrophenolate
CID 142770844
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
2-[(4-anilinophenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 6938461
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7341365
1-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate (CID 7774488) is 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate is CCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate?
The InChIKey is IHNJLBDBVZDTEP-RQZCQDPDSA-M. The full InChI is InChI=1S/C15H13BrN2O3/c1-2-10-3-5-13(6-4-10)17-9-11-7-12(16)8-14(15(11)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+.
What are the key properties of 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate?
4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate has a molecular weight of 348.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7774488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).