2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

C19H20N4O4 — CID 135685011

IUPAC2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCCCCn1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C19H20N4O4/c1-3-4-9-22-16-8-6-5-7-15(16)21-19(22)20-12-13-10-14(27-2)11-17(18(13)24)23(25)26/h5-8,10-12,24H,3-4,9H2,1-2H3/b20-12+
InChIKeyLLININHXYHDVJN-UDWIEESQSA-N
MW368.39 g/mol
LogP4.21
Rot. Bonds7

About 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (PubChem CID 135685011) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
PubChem CID135685011
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCCCCn1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C19H20N4O4/c1-3-4-9-22-16-8-6-5-7-15(16)21-19(22)20-12-13-10-14(27-2)11-17(18(13)24)23(25)26/h5-8,10-12,24H,3-4,9H2,1-2H3/b20-12+
InChIKeyLLININHXYHDVJN-UDWIEESQSA-N
XLogP4.21
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.21
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]-6-nitrophenol
CID 135822244
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 3400767
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
CID 135683959
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
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
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
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-(1-butylbenzimidazol-2-yl)-5-methoxyphenol
CID 136726170

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The IUPAC name of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (CID 135685011) is 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.
What is the SMILES notation for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The canonical SMILES for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is CCCCn1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)nc2ccccc21.
What is the InChIKey of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The InChIKey is LLININHXYHDVJN-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-3-4-9-22-16-8-6-5-7-15(16)21-19(22)20-12-13-10-14(27-2)11-17(18(13)24)23(25)26/h5-8,10-12,24H,3-4,9H2,1-2H3/b20-12+.
What are the key properties of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol has a molecular weight of 368.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is sourced from PubChem (CID 135685011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).