2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol

C20H14N6O5 — CID 3949666

IUPAC2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
SMILESNc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)[nH]c2c1
InChIInChI=1S/C20H14N6O5/c21-13-3-6-16-17(8-13)24-20(23-16)11-1-4-14(5-2-11)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,21H2,(H,23,24)/b22-10+
InChIKeyNSLQOQMSEMKKBE-LSHDLFTRSA-N
MW418.37 g/mol
LogP4.08
Rot. Bonds5

About 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol

2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol (PubChem CID 3949666) has the molecular formula C20H14N6O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
PubChem CID3949666
Molecular FormulaC20H14N6O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
SMILESNc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)[nH]c2c1
InChIInChI=1S/C20H14N6O5/c21-13-3-6-16-17(8-13)24-20(23-16)11-1-4-14(5-2-11)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,21H2,(H,23,24)/b22-10+
InChIKeyNSLQOQMSEMKKBE-LSHDLFTRSA-N
XLogP4.08
TPSA173.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The IUPAC name of 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol (CID 3949666) is 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol is Nc1ccc2nc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)[nH]c2c1.
What is the InChIKey of 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The InChIKey is NSLQOQMSEMKKBE-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H14N6O5/c21-13-3-6-16-17(8-13)24-20(23-16)11-1-4-14(5-2-11)22-10-12-7-15(25(28)29)9-18(19(12)27)26(30)31/h1-10,27H,21H2,(H,23,24)/b22-10+.
What are the key properties of 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol has a molecular weight of 418.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-amino-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol is sourced from PubChem (CID 3949666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).