N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

C21H15N5O3 — CID 110527226

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H15N5O3/c27-21(25-22-13-16-8-4-5-9-19(16)26(28)29)15-10-11-17-18(12-15)24-20(23-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,27)/b22-13+
InChIKeyULGZEFXYKULHTM-LPYMAVHISA-N
MW385.38 g/mol
LogP3.90
Rot. Bonds5

About N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide

N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 110527226) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID110527226
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H15N5O3/c27-21(25-22-13-16-8-4-5-9-19(16)26(28)29)15-10-11-17-18(12-15)24-20(23-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,27)/b22-13+
InChIKeyULGZEFXYKULHTM-LPYMAVHISA-N
XLogP3.90
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.90
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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Related Compounds

N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
1-(2-nitrophenyl)-N-(2-phenyl-3H-benzimidazol-5-yl)methanimine
CID 4067599
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838399
N-[(Z)-(2-nitrophenyl)methylideneamino]quinoline-6-carboxamide
CID 155522498
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527233
N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527194
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide (CID 110527226) is N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is ULGZEFXYKULHTM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N5O3/c27-21(25-22-13-16-8-4-5-9-19(16)26(28)29)15-10-11-17-18(12-15)24-20(23-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,27)/b22-13+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110527226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).