[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

C13H14N2O5 — CID 2356448

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-8-6-9(2-5-11(8)15(18)19)13(17)20-7-12(16)14-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,14,16)
InChIKeyLWFGXFPASOLYAY-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.34
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2356448) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID2356448
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-8-6-9(2-5-11(8)15(18)19)13(17)20-7-12(16)14-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,14,16)
InChIKeyLWFGXFPASOLYAY-UHFFFAOYSA-N
XLogP1.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.34
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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 2356448) is [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is LWFGXFPASOLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-6-9(2-5-11(8)15(18)19)13(17)20-7-12(16)14-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H,14,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 278.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2356448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).