1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate

C16H13N3O4 — CID 3612510

IUPAC1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N3O4/c1-10(15-17-13-4-2-3-5-14(13)18-15)23-16(20)11-6-8-12(9-7-11)19(21)22/h2-10H,1H3,(H,17,18)
InChIKeyVPOQIRGEQKVFJA-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.39
Rot. Bonds4

About 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate

1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate (PubChem CID 3612510) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
PubChem CID3612510
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N3O4/c1-10(15-17-13-4-2-3-5-14(13)18-15)23-16(20)11-6-8-12(9-7-11)19(21)22/h2-10H,1H3,(H,17,18)
InChIKeyVPOQIRGEQKVFJA-UHFFFAOYSA-N
XLogP3.39
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
CID 154833747
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
CID 126341294
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
CID 135932382
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365
pentan-3-yl 4-nitrobenzoate
CID 91720901
4-[1-(1H-benzimidazol-2-yl)ethoxy]benzoic acid
CID 69478417
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate?
The IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate (CID 3612510) is 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate is CC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate?
The InChIKey is VPOQIRGEQKVFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10(15-17-13-4-2-3-5-14(13)18-15)23-16(20)11-6-8-12(9-7-11)19(21)22/h2-10H,1H3,(H,17,18).
What are the key properties of 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate?
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate has a molecular weight of 311.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate is sourced from PubChem (CID 3612510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).