2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide

C14H11N5O3 — CID 135407736

IUPAC2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18)
InChIKeyXDLJIVLILSOHRM-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.13
Rot. Bonds3

About 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide

2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 135407736) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide
PubChem CID135407736
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18)
InChIKeyXDLJIVLILSOHRM-UHFFFAOYSA-N
XLogP2.13
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide (CID 135407736) is 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1.
What is the InChIKey of 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is XDLJIVLILSOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18).
What are the key properties of 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide?
2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 297.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135407736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).