methyl 3-methyl-3-nitrosobutanoate

C6H11NO3 — CID 552574

IUPACmethyl 3-methyl-3-nitrosobutanoate
SMILESCOC(=O)CC(C)(C)N=O
InChIInChI=1S/C6H11NO3/c1-6(2,7-9)4-5(8)10-3/h4H2,1-3H3
InChIKeyLQQRIFSFLSDMIW-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.09
Rot. Bonds3

About methyl 3-methyl-3-nitrosobutanoate

methyl 3-methyl-3-nitrosobutanoate (PubChem CID 552574) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl 3-methyl-3-nitrosobutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-3-nitrosobutanoate
PubChem CID552574
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl 3-methyl-3-nitrosobutanoate
SMILESCOC(=O)CC(C)(C)N=O
InChIInChI=1S/C6H11NO3/c1-6(2,7-9)4-5(8)10-3/h4H2,1-3H3
InChIKeyLQQRIFSFLSDMIW-UHFFFAOYSA-N
XLogP1.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-3-nitrosobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethylpentanoate
CID 3757207
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3,3-diethoxybutanoate
CID 176648277
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3-(2,2-dimethylhydrazinyl)-3-methylbutanoate
CID 547871
methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
CID 50905630
2,6-dimethyl-6-nitrosohept-2-en-4-one
CID 12584706
methyl 3-methoxy-3-phosphorosobutanoate
CID 175022379

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-nitrosobutanoate?
The IUPAC name of methyl 3-methyl-3-nitrosobutanoate (CID 552574) is methyl 3-methyl-3-nitrosobutanoate.
What is the SMILES notation for methyl 3-methyl-3-nitrosobutanoate?
The canonical SMILES for methyl 3-methyl-3-nitrosobutanoate is COC(=O)CC(C)(C)N=O.
What is the InChIKey of methyl 3-methyl-3-nitrosobutanoate?
The InChIKey is LQQRIFSFLSDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-6(2,7-9)4-5(8)10-3/h4H2,1-3H3.
What are the key properties of methyl 3-methyl-3-nitrosobutanoate?
methyl 3-methyl-3-nitrosobutanoate has a molecular weight of 145.16 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-nitrosobutanoate is sourced from PubChem (CID 552574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).