ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate

C11H15N3O5 — CID 113442579

IUPACethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H15N3O5/c1-3-5-9(10(15)19-4-2)13-7-8(14(17)18)6-12-11(13)16/h6-7,9H,3-5H2,1-2H3
InChIKeyOFXRKIFYOGBIKC-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.06
Rot. Bonds6

About ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate

ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate (PubChem CID 113442579) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
PubChem CID113442579
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Nameethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H15N3O5/c1-3-5-9(10(15)19-4-2)13-7-8(14(17)18)6-12-11(13)16/h6-7,9H,3-5H2,1-2H3
InChIKeyOFXRKIFYOGBIKC-UHFFFAOYSA-N
XLogP1.06
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
CID 104697248
2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid
CID 104697111
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
CID 124878371
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate?
The IUPAC name of ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate (CID 113442579) is ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate is CCCC(C(=O)OCC)n1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate?
The InChIKey is OFXRKIFYOGBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-3-5-9(10(15)19-4-2)13-7-8(14(17)18)6-12-11(13)16/h6-7,9H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate?
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate has a molecular weight of 269.26 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate is sourced from PubChem (CID 113442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).