methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate

C16H12N4O5 — CID 4858009

IUPACmethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5/c1-25-15(22)10-6-9(7-11(8-10)20(23)24)14(21)19-16-17-12-4-2-3-5-13(12)18-16/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyKZXBPLSETAVRIM-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate

methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate (PubChem CID 4858009) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
PubChem CID4858009
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Namemethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5/c1-25-15(22)10-6-9(7-11(8-10)20(23)24)14(21)19-16-17-12-4-2-3-5-13(12)18-16/h2-8H,1H3,(H2,17,18,19,21)
InChIKeyKZXBPLSETAVRIM-UHFFFAOYSA-N
XLogP2.51
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate (CID 4858009) is methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
The InChIKey is KZXBPLSETAVRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c1-25-15(22)10-6-9(7-11(8-10)20(23)24)14(21)19-16-17-12-4-2-3-5-13(12)18-16/h2-8H,1H3,(H2,17,18,19,21).
What are the key properties of methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate?
methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate has a molecular weight of 340.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 4858009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).