methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate

C11H13N3O5 — CID 113442577

IUPACmethyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate
SMILESCC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)OC
InChIInChI=1S/C11H13N3O5/c1-3-8(10(15)19-2)4-5-13-7-9(14(17)18)6-12-11(13)16/h4,6-7H,3,5H2,1-2H3/b8-4-
InChIKeyUAFALAFEYYKEEX-YWEYNIOJSA-N
MW267.24 g/mol
LogP0.66
Rot. Bonds5

About methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate

methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate (PubChem CID 113442577) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate
PubChem CID113442577
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Namemethyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate
SMILESCC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)OC
InChIInChI=1S/C11H13N3O5/c1-3-8(10(15)19-2)4-5-13-7-9(14(17)18)6-12-11(13)16/h4,6-7H,3,5H2,1-2H3/b8-4-
InChIKeyUAFALAFEYYKEEX-YWEYNIOJSA-N
XLogP0.66
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate (CID 113442577) is methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate is CC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate?
The InChIKey is UAFALAFEYYKEEX-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-3-8(10(15)19-2)4-5-13-7-9(14(17)18)6-12-11(13)16/h4,6-7H,3,5H2,1-2H3/b8-4-.
What are the key properties of methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate?
methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate has a molecular weight of 267.24 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoate is sourced from PubChem (CID 113442577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).