methyl (E)-3-acetamido-2-nitroprop-2-enoate

C6H8N2O5 — CID 23268562

IUPACmethyl (E)-3-acetamido-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\NC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O5/c1-4(9)7-3-5(8(11)12)6(10)13-2/h3H,1-2H3,(H,7,9)/b5-3+
InChIKeyBPJFOHMZSLFVJG-HWKANZROSA-N
MW188.14 g/mol
LogP-0.59
Rot. Bonds3

About methyl (E)-3-acetamido-2-nitroprop-2-enoate

methyl (E)-3-acetamido-2-nitroprop-2-enoate (PubChem CID 23268562) has the molecular formula C6H8N2O5 and a molecular weight of 188.14 g/mol. Its IUPAC name is methyl (E)-3-acetamido-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-acetamido-2-nitroprop-2-enoate
PubChem CID23268562
Molecular FormulaC6H8N2O5
Molecular Weight188.14 g/mol
Exact Mass188.04
IUPAC Namemethyl (E)-3-acetamido-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\NC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O5/c1-4(9)7-3-5(8(11)12)6(10)13-2/h3H,1-2H3,(H,7,9)/b5-3+
InChIKeyBPJFOHMZSLFVJG-HWKANZROSA-N
XLogP-0.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-0.59
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)-3-acetamido-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-acetamido-2-nitroprop-2-enoate (CID 23268562) is methyl (E)-3-acetamido-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-acetamido-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-acetamido-2-nitroprop-2-enoate is COC(=O)/C(=C\NC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-acetamido-2-nitroprop-2-enoate?
The InChIKey is BPJFOHMZSLFVJG-HWKANZROSA-N. The full InChI is InChI=1S/C6H8N2O5/c1-4(9)7-3-5(8(11)12)6(10)13-2/h3H,1-2H3,(H,7,9)/b5-3+.
What are the key properties of methyl (E)-3-acetamido-2-nitroprop-2-enoate?
methyl (E)-3-acetamido-2-nitroprop-2-enoate has a molecular weight of 188.14 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetamido-2-nitroprop-2-enoate is sourced from PubChem (CID 23268562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).