ethyl 3-oxobutanoate;molecular nitrogen

C6H10N2O3 — CID 174817830

IUPACethyl 3-oxobutanoate;molecular nitrogen
SMILESCCOC(=O)CC(C)=O.N#N
InChIInChI=1S/C6H10O3.N2/c1-3-9-6(8)4-5(2)7;1-2/h3-4H2,1-2H3;
InChIKeyOQUFOPFTDGQHMF-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.56
Rot. Bonds3

About ethyl 3-oxobutanoate;molecular nitrogen

ethyl 3-oxobutanoate;molecular nitrogen (PubChem CID 174817830) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;molecular nitrogen.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;molecular nitrogen
PubChem CID174817830
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Nameethyl 3-oxobutanoate;molecular nitrogen
SMILESCCOC(=O)CC(C)=O.N#N
InChIInChI=1S/C6H10O3.N2/c1-3-9-6(8)4-5(2)7;1-2/h3-4H2,1-2H3;
InChIKeyOQUFOPFTDGQHMF-UHFFFAOYSA-N
XLogP0.56
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
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ethyl 3-oxobutanoate;λ2-stannane
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cobalt;ethyl 3-oxobutanoate
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silver ethyl 3-oxobutanoate
CID 158624543
benzene;ethyl 3-oxobutanoate
CID 142838221
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
CID 87233794
CID 87233794
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;nitrous acid
CID 174806724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;molecular nitrogen?
The IUPAC name of ethyl 3-oxobutanoate;molecular nitrogen (CID 174817830) is ethyl 3-oxobutanoate;molecular nitrogen.
What is the SMILES notation for ethyl 3-oxobutanoate;molecular nitrogen?
The canonical SMILES for ethyl 3-oxobutanoate;molecular nitrogen is CCOC(=O)CC(C)=O.N#N.
What is the InChIKey of ethyl 3-oxobutanoate;molecular nitrogen?
The InChIKey is OQUFOPFTDGQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.N2/c1-3-9-6(8)4-5(2)7;1-2/h3-4H2,1-2H3;.
What are the key properties of ethyl 3-oxobutanoate;molecular nitrogen?
ethyl 3-oxobutanoate;molecular nitrogen has a molecular weight of 158.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;molecular nitrogen is sourced from PubChem (CID 174817830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).