dimethyl 2-(1-nitrosoethyl)butanedioate

C8H13NO5 — CID 145121198

IUPACdimethyl 2-(1-nitrosoethyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)N=O
InChIInChI=1S/C8H13NO5/c1-5(9-12)6(8(11)14-3)4-7(10)13-2/h5-6H,4H2,1-3H3
InChIKeyHDZAUCZTVMAETM-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.49
Rot. Bonds5

About dimethyl 2-(1-nitrosoethyl)butanedioate

dimethyl 2-(1-nitrosoethyl)butanedioate (PubChem CID 145121198) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is dimethyl 2-(1-nitrosoethyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-nitrosoethyl)butanedioate
PubChem CID145121198
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namedimethyl 2-(1-nitrosoethyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)N=O
InChIInChI=1S/C8H13NO5/c1-5(9-12)6(8(11)14-3)4-7(10)13-2/h5-6H,4H2,1-3H3
InChIKeyHDZAUCZTVMAETM-UHFFFAOYSA-N
XLogP0.49
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
dimethyl 2-phosphanylbutanedioate
CID 57266092
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802
methyl 3,4-dimethylpentanoate
CID 554058

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-nitrosoethyl)butanedioate?
The IUPAC name of dimethyl 2-(1-nitrosoethyl)butanedioate (CID 145121198) is dimethyl 2-(1-nitrosoethyl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-nitrosoethyl)butanedioate?
The canonical SMILES for dimethyl 2-(1-nitrosoethyl)butanedioate is COC(=O)CC(C(=O)OC)C(C)N=O.
What is the InChIKey of dimethyl 2-(1-nitrosoethyl)butanedioate?
The InChIKey is HDZAUCZTVMAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(9-12)6(8(11)14-3)4-7(10)13-2/h5-6H,4H2,1-3H3.
What are the key properties of dimethyl 2-(1-nitrosoethyl)butanedioate?
dimethyl 2-(1-nitrosoethyl)butanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-nitrosoethyl)butanedioate is sourced from PubChem (CID 145121198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).