methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate

C13H14N2O5 — CID 690586

IUPACmethyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)10-6-9(7-11(8-10)15(18)19)12(16)14-4-2-3-5-14/h6-8H,2-5H2,1H3
InChIKeyZBEMLXAPMNEZLX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.62
Rot. Bonds3

About methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate

methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate (PubChem CID 690586) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate
PubChem CID690586
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)10-6-9(7-11(8-10)15(18)19)12(16)14-4-2-3-5-14/h6-8H,2-5H2,1H3
InChIKeyZBEMLXAPMNEZLX-UHFFFAOYSA-N
XLogP1.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate (CID 690586) is methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate is COC(=O)c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate?
The InChIKey is ZBEMLXAPMNEZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)10-6-9(7-11(8-10)15(18)19)12(16)14-4-2-3-5-14/h6-8H,2-5H2,1H3.
What are the key properties of methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate?
methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate has a molecular weight of 278.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(pyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 690586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).