4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol

C16H14N4O4 — CID 135814103

IUPAC4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc3nc(C)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4/c1-9-18-13-4-3-11(6-14(13)19-9)17-8-10-5-12(24-2)7-15(16(10)21)20(22)23/h3-8,21H,1-2H3,(H,18,19)/b17-8+
InChIKeyDWPSLNGGTXYXDP-CAOOACKPSA-N
MW326.31 g/mol
LogP3.24
Rot. Bonds4

About 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol

4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol (PubChem CID 135814103) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
PubChem CID135814103
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
SMILESCOc1cc(/C=N/c2ccc3nc(C)[nH]c3c2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4/c1-9-18-13-4-3-11(6-14(13)19-9)17-8-10-5-12(24-2)7-15(16(10)21)20(22)23/h3-8,21H,1-2H3,(H,18,19)/b17-8+
InChIKeyDWPSLNGGTXYXDP-CAOOACKPSA-N
XLogP3.24
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
CID 135412392
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol
CID 4159625
2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 3400767
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3291118
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 3248879

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol (CID 135814103) is 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol is COc1cc(/C=N/c2ccc3nc(C)[nH]c3c2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol?
The InChIKey is DWPSLNGGTXYXDP-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-18-13-4-3-11(6-14(13)19-9)17-8-10-5-12(24-2)7-15(16(10)21)20(22)23/h3-8,21H,1-2H3,(H,18,19)/b17-8+.
What are the key properties of 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol?
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol has a molecular weight of 326.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135814103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).