2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

C16H12Br2N4O4 — CID 3400767

IUPAC2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nc2nc3cc(Br)c(Br)cc3n2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N4O4/c1-21-13-6-11(18)10(17)5-12(13)20-16(21)19-7-8-3-9(26-2)4-14(15(8)23)22(24)25/h3-7,23H,1-2H3
InChIKeyYLQGHNJVXGUJMX-UHFFFAOYSA-N
MW484.10 g/mol
LogP4.47
Rot. Bonds4

About 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (PubChem CID 3400767) has the molecular formula C16H12Br2N4O4 and a molecular weight of 484.10 g/mol. Its IUPAC name is 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.

Molecular Properties

Compound Name2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
PubChem CID3400767
Molecular FormulaC16H12Br2N4O4
Molecular Weight484.10 g/mol
Exact Mass481.92
IUPAC Name2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nc2nc3cc(Br)c(Br)cc3n2C)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N4O4/c1-21-13-6-11(18)10(17)5-12(13)20-16(21)19-7-8-3-9(26-2)4-14(15(8)23)22(24)25/h3-7,23H,1-2H3
InChIKeyYLQGHNJVXGUJMX-UHFFFAOYSA-N
XLogP4.47
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.10
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135717010
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The IUPAC name of 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (CID 3400767) is 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.
What is the SMILES notation for 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The canonical SMILES for 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is COc1cc(C=Nc2nc3cc(Br)c(Br)cc3n2C)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The InChIKey is YLQGHNJVXGUJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N4O4/c1-21-13-6-11(18)10(17)5-12(13)20-16(21)19-7-8-3-9(26-2)4-14(15(8)23)22(24)25/h3-7,23H,1-2H3.
What are the key properties of 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol has a molecular weight of 484.10 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is sourced from PubChem (CID 3400767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).