N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide

C20H14N4O4 — CID 3463275

IUPACN-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3[nH]2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O4/c25-18-10-7-13(21-20(26)12-5-8-14(9-6-12)24(27)28)11-15(18)19-22-16-3-1-2-4-17(16)23-19/h1-11,25H,(H,21,26)(H,22,23)
InChIKeyAGLCUODZCUUSAX-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.10
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide

N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide (PubChem CID 3463275) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide
PubChem CID3463275
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3[nH]2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O4/c25-18-10-7-13(21-20(26)12-5-8-14(9-6-12)24(27)28)11-15(18)19-22-16-3-1-2-4-17(16)23-19/h1-11,25H,(H,21,26)(H,22,23)
InChIKeyAGLCUODZCUUSAX-UHFFFAOYSA-N
XLogP4.10
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide (CID 3463275) is N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3[nH]2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide?
The InChIKey is AGLCUODZCUUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c25-18-10-7-13(21-20(26)12-5-8-14(9-6-12)24(27)28)11-15(18)19-22-16-3-1-2-4-17(16)23-19/h1-11,25H,(H,21,26)(H,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide?
N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide has a molecular weight of 374.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 3463275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).