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

C5H8N2O4 — CID 23268528

IUPACmethyl (E)-3-(methylamino)-2-nitroprop-2-enoate
SMILESCN/C=C(\C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c1-6-3-4(7(9)10)5(8)11-2/h3,6H,1-2H3/b4-3+
InChIKeyRXWOUPVJLJWTOD-ONEGZZNKSA-N
MW160.13 g/mol
LogP-0.50
Rot. Bonds3

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

methyl (E)-3-(methylamino)-2-nitroprop-2-enoate (PubChem CID 23268528) has the molecular formula C5H8N2O4 and a molecular weight of 160.13 g/mol. Its IUPAC name is methyl (E)-3-(methylamino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(methylamino)-2-nitroprop-2-enoate
PubChem CID23268528
Molecular FormulaC5H8N2O4
Molecular Weight160.13 g/mol
Exact Mass160.05
IUPAC Namemethyl (E)-3-(methylamino)-2-nitroprop-2-enoate
SMILESCN/C=C(\C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c1-6-3-4(7(9)10)5(8)11-2/h3,6H,1-2H3/b4-3+
InChIKeyRXWOUPVJLJWTOD-ONEGZZNKSA-N
XLogP-0.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-0.50
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-(methylamino)-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-(methylamino)-2-nitroprop-2-enoate (CID 23268528) is methyl (E)-3-(methylamino)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(methylamino)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(methylamino)-2-nitroprop-2-enoate is CN/C=C(\C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(methylamino)-2-nitroprop-2-enoate?
The InChIKey is RXWOUPVJLJWTOD-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8N2O4/c1-6-3-4(7(9)10)5(8)11-2/h3,6H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(methylamino)-2-nitroprop-2-enoate?
methyl (E)-3-(methylamino)-2-nitroprop-2-enoate has a molecular weight of 160.13 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(methylamino)-2-nitroprop-2-enoate is sourced from PubChem (CID 23268528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).