2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol

C20H15BrN2O5 — CID 137043467

IUPAC2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
SMILESCOc1cccc(Oc2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)c1
InChIInChI=1S/C20H15BrN2O5/c1-27-17-3-2-4-18(11-17)28-16-7-5-14(6-8-16)22-12-13-9-15(23(25)26)10-19(21)20(13)24/h2-12,24H,1H3/b22-12+
InChIKeyVFGLCLBTEWHZRM-WSDLNYQXSA-N
MW443.25 g/mol
LogP5.61
Rot. Bonds6

About 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol

2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 137043467) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
PubChem CID137043467
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
SMILESCOc1cccc(Oc2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)c1
InChIInChI=1S/C20H15BrN2O5/c1-27-17-3-2-4-18(11-17)28-16-7-5-14(6-8-16)22-12-13-9-15(23(25)26)10-19(21)20(13)24/h2-12,24H,1H3/b22-12+
InChIKeyVFGLCLBTEWHZRM-WSDLNYQXSA-N
XLogP5.61
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.25
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135419786
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
2-[[4-(3-chlorophenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172953
2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135423176
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methoxyphenol
CID 135619911

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol (CID 137043467) is 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol is COc1cccc(Oc2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)c1.
What is the InChIKey of 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is VFGLCLBTEWHZRM-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-27-17-3-2-4-18(11-17)28-16-7-5-14(6-8-16)22-12-13-9-15(23(25)26)10-19(21)20(13)24/h2-12,24H,1H3/b22-12+.
What are the key properties of 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol?
2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 443.25 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137043467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).