methyl 3-amino-2-nitroprop-2-enoate

C4H6N2O4 — CID 23278656

IUPACmethyl 3-amino-2-nitroprop-2-enoate
SMILESCOC(=O)C(=CN)[N+](=O)[O-]
InChIInChI=1S/C4H6N2O4/c1-10-4(7)3(2-5)6(8)9/h2H,5H2,1H3
InChIKeyIRWGORMLPGFEJL-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.76
Rot. Bonds2

About methyl 3-amino-2-nitroprop-2-enoate

methyl 3-amino-2-nitroprop-2-enoate (PubChem CID 23278656) has the molecular formula C4H6N2O4 and a molecular weight of 146.10 g/mol. Its IUPAC name is methyl 3-amino-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-nitroprop-2-enoate
PubChem CID23278656
Molecular FormulaC4H6N2O4
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Namemethyl 3-amino-2-nitroprop-2-enoate
SMILESCOC(=O)C(=CN)[N+](=O)[O-]
InChIInChI=1S/C4H6N2O4/c1-10-4(7)3(2-5)6(8)9/h2H,5H2,1H3
InChIKeyIRWGORMLPGFEJL-UHFFFAOYSA-N
XLogP-0.76
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.76
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 3-amino-2-nitroprop-2-enoate?
The IUPAC name of methyl 3-amino-2-nitroprop-2-enoate (CID 23278656) is methyl 3-amino-2-nitroprop-2-enoate.
What is the SMILES notation for methyl 3-amino-2-nitroprop-2-enoate?
The canonical SMILES for methyl 3-amino-2-nitroprop-2-enoate is COC(=O)C(=CN)[N+](=O)[O-].
What is the InChIKey of methyl 3-amino-2-nitroprop-2-enoate?
The InChIKey is IRWGORMLPGFEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4/c1-10-4(7)3(2-5)6(8)9/h2H,5H2,1H3.
What are the key properties of methyl 3-amino-2-nitroprop-2-enoate?
methyl 3-amino-2-nitroprop-2-enoate has a molecular weight of 146.10 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-nitroprop-2-enoate is sourced from PubChem (CID 23278656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).