[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C13H14N2O5 — CID 2358036

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-9(2)6-13(17)20-8-12(16)14-10-4-3-5-11(7-10)15(18)19/h3-7H,8H2,1-2H3,(H,14,16)
InChIKeyMWGWKBBWJNEYAQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.04
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2358036) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2358036
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-9(2)6-13(17)20-8-12(16)14-10-4-3-5-11(7-10)15(18)19/h3-7H,8H2,1-2H3,(H,14,16)
InChIKeyMWGWKBBWJNEYAQ-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2358036) is [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is MWGWKBBWJNEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-9(2)6-13(17)20-8-12(16)14-10-4-3-5-11(7-10)15(18)19/h3-7H,8H2,1-2H3,(H,14,16).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2358036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).