methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate

C15H13N3O5 — CID 572156

IUPACmethyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-23-15(20)11-6-10(7-13(8-11)18(21)22)14(19)17-9-12-4-2-3-5-16-12/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDRXDJUXCDMCHHM-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate

methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate (PubChem CID 572156) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate
PubChem CID572156
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-23-15(20)11-6-10(7-13(8-11)18(21)22)14(19)17-9-12-4-2-3-5-16-12/h2-8H,9H2,1H3,(H,17,19)
InChIKeyDRXDJUXCDMCHHM-UHFFFAOYSA-N
XLogP1.71
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
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-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate (CID 572156) is methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)NCc2ccccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate?
The InChIKey is DRXDJUXCDMCHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-23-15(20)11-6-10(7-13(8-11)18(21)22)14(19)17-9-12-4-2-3-5-16-12/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate?
methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate has a molecular weight of 315.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(pyridin-2-ylmethylcarbamoyl)benzoate is sourced from PubChem (CID 572156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).