methyl 3-diazenylbutanoate

C5H10N2O2 — CID 123944825

IUPACmethyl 3-diazenylbutanoate
SMILES[H]/N=N/C(C)CC(=O)OC
InChIInChI=1S/C5H10N2O2/c1-4(7-6)3-5(8)9-2/h4,6H,3H2,1-2H3/b7-6+
InChIKeyVLFAMGQMXVZSPS-VOTSOKGWSA-N
MW130.15 g/mol
LogP0.97
Rot. Bonds3

About methyl 3-diazenylbutanoate

methyl 3-diazenylbutanoate (PubChem CID 123944825) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is methyl 3-diazenylbutanoate.

Molecular Properties

Compound Namemethyl 3-diazenylbutanoate
PubChem CID123944825
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Namemethyl 3-diazenylbutanoate
SMILES[H]/N=N/C(C)CC(=O)OC
InChIInChI=1S/C5H10N2O2/c1-4(7-6)3-5(8)9-2/h4,6H,3H2,1-2H3/b7-6+
InChIKeyVLFAMGQMXVZSPS-VOTSOKGWSA-N
XLogP0.97
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,4-dimethylpentanoate
CID 554058
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
2-diazenylpropanoic acid
CID 54345644
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3,3-dichloropropanoate
CID 522760
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053

Frequently Asked Questions

What is the IUPAC name of methyl 3-diazenylbutanoate?
The IUPAC name of methyl 3-diazenylbutanoate (CID 123944825) is methyl 3-diazenylbutanoate.
What is the SMILES notation for methyl 3-diazenylbutanoate?
The canonical SMILES for methyl 3-diazenylbutanoate is [H]/N=N/C(C)CC(=O)OC.
What is the InChIKey of methyl 3-diazenylbutanoate?
The InChIKey is VLFAMGQMXVZSPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-4(7-6)3-5(8)9-2/h4,6H,3H2,1-2H3/b7-6+.
What are the key properties of methyl 3-diazenylbutanoate?
methyl 3-diazenylbutanoate has a molecular weight of 130.15 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diazenylbutanoate is sourced from PubChem (CID 123944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).