3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate

C8H14ClN2O3- — CID 59669253

IUPAC3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate
SMILESCCNC(=O)C([O-])C(Cl)C(=O)NCC
InChIInChI=1S/C8H14ClN2O3/c1-3-10-7(13)5(9)6(12)8(14)11-4-2/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,14)/q-1
InChIKeyKQBFAACWMMVHIT-UHFFFAOYSA-N
MW221.66 g/mol
LogP-1.41
Rot. Bonds5

About 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate

3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate (PubChem CID 59669253) has the molecular formula C8H14ClN2O3- and a molecular weight of 221.66 g/mol. Its IUPAC name is 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate.

Molecular Properties

Compound Name3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate
PubChem CID59669253
Molecular FormulaC8H14ClN2O3-
Molecular Weight221.66 g/mol
Exact Mass221.07
IUPAC Name3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate
SMILESCCNC(=O)C([O-])C(Cl)C(=O)NCC
InChIInChI=1S/C8H14ClN2O3/c1-3-10-7(13)5(9)6(12)8(14)11-4-2/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,14)/q-1
InChIKeyKQBFAACWMMVHIT-UHFFFAOYSA-N
XLogP-1.41
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N'-diethylpropanediamide
CID 88901749
2-chloro-N-ethyl-4,4-dimethylpentanamide
CID 62966359
[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-λ2-stannane
CID 174942206
ethane;N-ethyl-2-methylbutanamide
CID 145471862
ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
CID 53359295
(2S,3R)-2-(chloroamino)-N-ethyl-3-hydroxybutanamide
CID 118631937
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
N-ethyl-2-methylpropanamide;molecular hydrogen;prop-1-ene
CID 144853792
N-ethyl-2-[2-(ethylamino)-2-oxo-1-sulfanylethoxy]-2-sulfanylacetamide
CID 86068341
sodium 2-(ethylamino)-2-oxoethanolate
CID 122705106
3-(ethylcarbamoyl)hexanoic acid
CID 112515142
3-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 63678646

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate?
The IUPAC name of 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate (CID 59669253) is 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate.
What is the SMILES notation for 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate?
The canonical SMILES for 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate is CCNC(=O)C([O-])C(Cl)C(=O)NCC.
What is the InChIKey of 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate?
The InChIKey is KQBFAACWMMVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN2O3/c1-3-10-7(13)5(9)6(12)8(14)11-4-2/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,14)/q-1.
What are the key properties of 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate?
3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate has a molecular weight of 221.66 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-bis(ethylamino)-1,4-dioxobutan-2-olate is sourced from PubChem (CID 59669253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).