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

C18H18N4O3 — CID 135822244

IUPAC2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
SMILESCCCCn1c(/N=C/c2cccc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-2-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(17(13)23)22(24)25/h4-10,12,23H,2-3,11H2,1H3/b19-12+
InChIKeyUDZJVXOOSFFDEF-XDHOZWIPSA-N
MW338.37 g/mol
LogP4.20
Rot. Bonds6

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

2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol (PubChem CID 135822244) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
PubChem CID135822244
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
SMILESCCCCn1c(/N=C/c2cccc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-2-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(17(13)23)22(24)25/h4-10,12,23H,2-3,11H2,1H3/b19-12+
InChIKeyUDZJVXOOSFFDEF-XDHOZWIPSA-N
XLogP4.20
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.20
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-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
CID 135683959
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
CID 102261988
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 135606674
4-bromo-2-[(1-ethylbenzimidazol-2-yl)iminomethyl]phenol
CID 3598665

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol (CID 135822244) is 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol is CCCCn1c(/N=C/c2cccc([N+](=O)[O-])c2O)nc2ccccc21.
What is the InChIKey of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol?
The InChIKey is UDZJVXOOSFFDEF-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(17(13)23)22(24)25/h4-10,12,23H,2-3,11H2,1H3/b19-12+.
What are the key properties of 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol?
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol has a molecular weight of 338.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135822244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).