2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol

C20H13N5O6 — CID 4159625

IUPAC2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C20H13N5O6/c26-18-12(8-16(24(28)29)19(27)17(18)25(30)31)10-21-13-6-7-14-15(9-13)23-20(22-14)11-4-2-1-3-5-11/h1-10,26-27H,(H,22,23)/b21-10+
InChIKeyCMEXZRLGVVYVFJ-UFFVCSGVSA-N
MW419.35 g/mol
LogP4.21
Rot. Bonds5

About 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol

2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol (PubChem CID 4159625) has the molecular formula C20H13N5O6 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol
PubChem CID4159625
Molecular FormulaC20H13N5O6
Molecular Weight419.35 g/mol
Exact Mass419.09
IUPAC Name2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C20H13N5O6/c26-18-12(8-16(24(28)29)19(27)17(18)25(30)31)10-21-13-6-7-14-15(9-13)23-20(22-14)11-4-2-1-3-5-11/h1-10,26-27H,(H,22,23)/b21-10+
InChIKeyCMEXZRLGVVYVFJ-UFFVCSGVSA-N
XLogP4.21
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol (CID 4159625) is 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol is O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1O.
What is the InChIKey of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is CMEXZRLGVVYVFJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H13N5O6/c26-18-12(8-16(24(28)29)19(27)17(18)25(30)31)10-21-13-6-7-14-15(9-13)23-20(22-14)11-4-2-1-3-5-11/h1-10,26-27H,(H,22,23)/b21-10+.
What are the key properties of 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol?
2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 419.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-6-[(2-phenyl-3H-benzimidazol-5-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 4159625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).