(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid

C10H11N3O5 — CID 113442571

IUPAC(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)O
InChIInChI=1S/C10H11N3O5/c1-2-7(9(14)15)3-4-12-6-8(13(17)18)5-11-10(12)16/h3,5-6H,2,4H2,1H3,(H,14,15)/b7-3-
InChIKeyNOFHYFJBEUAURU-CLTKARDFSA-N
MW253.21 g/mol
LogP0.57
Rot. Bonds5

About (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid

(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 113442571) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid
PubChem CID113442571
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)O
InChIInChI=1S/C10H11N3O5/c1-2-7(9(14)15)3-4-12-6-8(13(17)18)5-11-10(12)16/h3,5-6H,2,4H2,1H3,(H,14,15)/b7-3-
InChIKeyNOFHYFJBEUAURU-CLTKARDFSA-N
XLogP0.57
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid (CID 113442571) is (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid is CC/C(=C/Cn1cc([N+](=O)[O-])cnc1=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is NOFHYFJBEUAURU-CLTKARDFSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-2-7(9(14)15)3-4-12-6-8(13(17)18)5-11-10(12)16/h3,5-6H,2,4H2,1H3,(H,14,15)/b7-3-.
What are the key properties of (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(5-nitro-2-oxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 113442571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).