ethyl 3-oxobutanoate;nitrous acid

C6H11NO5 — CID 174806724

IUPACethyl 3-oxobutanoate;nitrous acid
SMILESCCOC(=O)CC(C)=O.O=NO
InChIInChI=1S/C6H10O3.HNO2/c1-3-9-6(8)4-5(2)7;2-1-3/h3-4H2,1-2H3;(H,2,3)
InChIKeyQZXQDHASGYUMEZ-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.67
Rot. Bonds3

About ethyl 3-oxobutanoate;nitrous acid

ethyl 3-oxobutanoate;nitrous acid (PubChem CID 174806724) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;nitrous acid.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;nitrous acid
PubChem CID174806724
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Nameethyl 3-oxobutanoate;nitrous acid
SMILESCCOC(=O)CC(C)=O.O=NO
InChIInChI=1S/C6H10O3.HNO2/c1-3-9-6(8)4-5(2)7;2-1-3/h3-4H2,1-2H3;(H,2,3)
InChIKeyQZXQDHASGYUMEZ-UHFFFAOYSA-N
XLogP0.67
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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CID 174817830
benzene;ethyl 3-oxobutanoate
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diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
CID 87233794
CID 87233794
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;nitrous acid?
The IUPAC name of ethyl 3-oxobutanoate;nitrous acid (CID 174806724) is ethyl 3-oxobutanoate;nitrous acid.
What is the SMILES notation for ethyl 3-oxobutanoate;nitrous acid?
The canonical SMILES for ethyl 3-oxobutanoate;nitrous acid is CCOC(=O)CC(C)=O.O=NO.
What is the InChIKey of ethyl 3-oxobutanoate;nitrous acid?
The InChIKey is QZXQDHASGYUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.HNO2/c1-3-9-6(8)4-5(2)7;2-1-3/h3-4H2,1-2H3;(H,2,3).
What are the key properties of ethyl 3-oxobutanoate;nitrous acid?
ethyl 3-oxobutanoate;nitrous acid has a molecular weight of 177.16 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;nitrous acid is sourced from PubChem (CID 174806724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).