ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate

C18H16N4O4 — CID 135455657

IUPACethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)c1ccc(-n2c(C)nc3cnccc32)cc1
InChIInChI=1S/C18H16N4O4/c1-3-26-18(24)16(21-25)17(23)12-4-6-13(7-5-12)22-11(2)20-14-10-19-9-8-15(14)22/h4-10,23H,3H2,1-2H3/b17-16+
InChIKeyVXNOTRJZDYELCL-WUKNDPDISA-N
MW352.35 g/mol
LogP3.29
Rot. Bonds5

About ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate

ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate (PubChem CID 135455657) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate
PubChem CID135455657
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Nameethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate
SMILESCCOC(=O)/C(N=O)=C(\O)c1ccc(-n2c(C)nc3cnccc32)cc1
InChIInChI=1S/C18H16N4O4/c1-3-26-18(24)16(21-25)17(23)12-4-6-13(7-5-12)22-11(2)20-14-10-19-9-8-15(14)22/h4-10,23H,3H2,1-2H3/b17-16+
InChIKeyVXNOTRJZDYELCL-WUKNDPDISA-N
XLogP3.29
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate (CID 135455657) is ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate is CCOC(=O)/C(N=O)=C(\O)c1ccc(-n2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate?
The InChIKey is VXNOTRJZDYELCL-WUKNDPDISA-N. The full InChI is InChI=1S/C18H16N4O4/c1-3-26-18(24)16(21-25)17(23)12-4-6-13(7-5-12)22-11(2)20-14-10-19-9-8-15(14)22/h4-10,23H,3H2,1-2H3/b17-16+.
What are the key properties of ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate?
ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate has a molecular weight of 352.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-nitrosoprop-2-enoate is sourced from PubChem (CID 135455657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).