methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate

C10H10N2O6 — CID 3721652

IUPACmethyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C(O)=Cc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-17-9-4-3-7(12(15)16)6(11-9)5-8(13)10(14)18-2/h3-5,13H,1-2H3
InChIKeyMXFNDGAASFFGAP-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.07
Rot. Bonds4

About methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate

methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate (PubChem CID 3721652) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate
PubChem CID3721652
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)C(O)=Cc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-17-9-4-3-7(12(15)16)6(11-9)5-8(13)10(14)18-2/h3-5,13H,1-2H3
InChIKeyMXFNDGAASFFGAP-UHFFFAOYSA-N
XLogP1.07
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate (CID 3721652) is methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate is COC(=O)C(O)=Cc1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate?
The InChIKey is MXFNDGAASFFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-17-9-4-3-7(12(15)16)6(11-9)5-8(13)10(14)18-2/h3-5,13H,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate?
methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate has a molecular weight of 254.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 3721652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).