2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol

C15H12N4O3 — CID 4992590

IUPAC2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1
InChIInChI=1S/C15H12N4O3/c1-9-17-13-4-2-11(7-14(13)18-9)16-8-10-6-12(19(21)22)3-5-15(10)20/h2-8,20H,1H3,(H,17,18)/b16-8+
InChIKeyUAUBZSPEJRGUIV-LZYBPNLTSA-N
MW296.29 g/mol
LogP3.24
Rot. Bonds3

About 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol

2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol (PubChem CID 4992590) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol
PubChem CID4992590
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1
InChIInChI=1S/C15H12N4O3/c1-9-17-13-4-2-11(7-14(13)18-9)16-8-10-6-12(19(21)22)3-5-15(10)20/h2-8,20H,1H3,(H,17,18)/b16-8+
InChIKeyUAUBZSPEJRGUIV-LZYBPNLTSA-N
XLogP3.24
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol (CID 4992590) is 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol is Cc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1.
What is the InChIKey of 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The InChIKey is UAUBZSPEJRGUIV-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-9-17-13-4-2-11(7-14(13)18-9)16-8-10-6-12(19(21)22)3-5-15(10)20/h2-8,20H,1H3,(H,17,18)/b16-8+.
What are the key properties of 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol?
2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol has a molecular weight of 296.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 4992590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).