methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate

C12H12N2O5 — CID 118669168

IUPACmethyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-19-11(15)3-2-8-13-12(16)9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,16)/b3-2+
InChIKeyWIRIDJSFCQYCMW-NSCUHMNNSA-N
MW264.24 g/mol
LogP1.05
Rot. Bonds5

About methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate

methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate (PubChem CID 118669168) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate
PubChem CID118669168
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-19-11(15)3-2-8-13-12(16)9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,16)/b3-2+
InChIKeyWIRIDJSFCQYCMW-NSCUHMNNSA-N
XLogP1.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.05
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 methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate (CID 118669168) is methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate?
The InChIKey is WIRIDJSFCQYCMW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-11(15)3-2-8-13-12(16)9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,16)/b3-2+.
What are the key properties of methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate?
methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate has a molecular weight of 264.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4-nitrobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 118669168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).