3-methoxy-2-nitroprop-2-enoic acid

C4H5NO5 — CID 73411760

IUPAC3-methoxy-2-nitroprop-2-enoic acid
SMILESCOC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c1-10-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)
InChIKeyMIXABUYVVNEPLZ-UHFFFAOYSA-N
MW147.09 g/mol
LogP-0.16
Rot. Bonds3

About 3-methoxy-2-nitroprop-2-enoic acid

3-methoxy-2-nitroprop-2-enoic acid (PubChem CID 73411760) has the molecular formula C4H5NO5 and a molecular weight of 147.09 g/mol. Its IUPAC name is 3-methoxy-2-nitroprop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-nitroprop-2-enoic acid
PubChem CID73411760
Molecular FormulaC4H5NO5
Molecular Weight147.09 g/mol
Exact Mass147.02
IUPAC Name3-methoxy-2-nitroprop-2-enoic acid
SMILESCOC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c1-10-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)
InChIKeyMIXABUYVVNEPLZ-UHFFFAOYSA-N
XLogP-0.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.09
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-methoxy-2-nitroprop-2-enoic acid?
The IUPAC name of 3-methoxy-2-nitroprop-2-enoic acid (CID 73411760) is 3-methoxy-2-nitroprop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-nitroprop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-nitroprop-2-enoic acid is COC=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitroprop-2-enoic acid?
The InChIKey is MIXABUYVVNEPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5/c1-10-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7).
What are the key properties of 3-methoxy-2-nitroprop-2-enoic acid?
3-methoxy-2-nitroprop-2-enoic acid has a molecular weight of 147.09 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitroprop-2-enoic acid is sourced from PubChem (CID 73411760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).