methyl 3-(dimethylamino)-2-nitroprop-2-enoate

C6H10N2O4 — CID 5255797

IUPACmethyl 3-(dimethylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)C(=CN(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c1-7(2)4-5(8(10)11)6(9)12-3/h4H,1-3H3
InChIKeyMJANJGMYKFVVCT-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.16
Rot. Bonds3

About methyl 3-(dimethylamino)-2-nitroprop-2-enoate

methyl 3-(dimethylamino)-2-nitroprop-2-enoate (PubChem CID 5255797) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-nitroprop-2-enoate
PubChem CID5255797
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Namemethyl 3-(dimethylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)C(=CN(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c1-7(2)4-5(8(10)11)6(9)12-3/h4H,1-3H3
InChIKeyMJANJGMYKFVVCT-UHFFFAOYSA-N
XLogP-0.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
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-(dimethylamino)-2-nitroprop-2-enoate?
The IUPAC name of methyl 3-(dimethylamino)-2-nitroprop-2-enoate (CID 5255797) is methyl 3-(dimethylamino)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-nitroprop-2-enoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-nitroprop-2-enoate is COC(=O)C(=CN(C)C)[N+](=O)[O-].
What is the InChIKey of methyl 3-(dimethylamino)-2-nitroprop-2-enoate?
The InChIKey is MJANJGMYKFVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c1-7(2)4-5(8(10)11)6(9)12-3/h4H,1-3H3.
What are the key properties of methyl 3-(dimethylamino)-2-nitroprop-2-enoate?
methyl 3-(dimethylamino)-2-nitroprop-2-enoate has a molecular weight of 174.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-nitroprop-2-enoate is sourced from PubChem (CID 5255797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).