butan-2-yl 2-cyano-2-nitrosoacetate

C7H10N2O3 — CID 56623635

IUPACbutan-2-yl 2-cyano-2-nitrosoacetate
SMILESCCC(C)OC(=O)C(C#N)N=O
InChIInChI=1S/C7H10N2O3/c1-3-5(2)12-7(10)6(4-8)9-11/h5-6H,3H2,1-2H3
InChIKeySKPPEEIALMDXMM-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.99
Rot. Bonds4

About butan-2-yl 2-cyano-2-nitrosoacetate

butan-2-yl 2-cyano-2-nitrosoacetate (PubChem CID 56623635) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is butan-2-yl 2-cyano-2-nitrosoacetate.

Molecular Properties

Compound Namebutan-2-yl 2-cyano-2-nitrosoacetate
PubChem CID56623635
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Namebutan-2-yl 2-cyano-2-nitrosoacetate
SMILESCCC(C)OC(=O)C(C#N)N=O
InChIInChI=1S/C7H10N2O3/c1-3-5(2)12-7(10)6(4-8)9-11/h5-6H,3H2,1-2H3
InChIKeySKPPEEIALMDXMM-UHFFFAOYSA-N
XLogP0.99
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

butan-2-yl 2,2-dicyanoacetate
CID 88779667
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl 2-chloropropanoate
CID 519977
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
butan-2-yl 2-(2-hydroxyethylamino)propanoate
CID 82358544
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-cyano-2-nitrosoacetate?
The IUPAC name of butan-2-yl 2-cyano-2-nitrosoacetate (CID 56623635) is butan-2-yl 2-cyano-2-nitrosoacetate.
What is the SMILES notation for butan-2-yl 2-cyano-2-nitrosoacetate?
The canonical SMILES for butan-2-yl 2-cyano-2-nitrosoacetate is CCC(C)OC(=O)C(C#N)N=O.
What is the InChIKey of butan-2-yl 2-cyano-2-nitrosoacetate?
The InChIKey is SKPPEEIALMDXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-5(2)12-7(10)6(4-8)9-11/h5-6H,3H2,1-2H3.
What are the key properties of butan-2-yl 2-cyano-2-nitrosoacetate?
butan-2-yl 2-cyano-2-nitrosoacetate has a molecular weight of 170.17 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-cyano-2-nitrosoacetate is sourced from PubChem (CID 56623635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).