methyl 4-diazo-5-oxohexanoate

C7H10N2O3 — CID 101114654

IUPACmethyl 4-diazo-5-oxohexanoate
SMILESCOC(=O)CCC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C7H10N2O3/c1-5(10)6(9-8)3-4-7(11)12-2/h3-4H2,1-2H3
InChIKeyBJTGBEIFTNXIMG-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.20
Rot. Bonds4

About methyl 4-diazo-5-oxohexanoate

methyl 4-diazo-5-oxohexanoate (PubChem CID 101114654) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 4-diazo-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-diazo-5-oxohexanoate
PubChem CID101114654
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Namemethyl 4-diazo-5-oxohexanoate
SMILESCOC(=O)CCC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C7H10N2O3/c1-5(10)6(9-8)3-4-7(11)12-2/h3-4H2,1-2H3
InChIKeyBJTGBEIFTNXIMG-UHFFFAOYSA-N
XLogP0.20
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-diazoheptan-2-one
CID 101114656
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
4-methoxy-4-oxobutanoate
CID 6930703
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 4-diazo-5-oxohexanoate?
The IUPAC name of methyl 4-diazo-5-oxohexanoate (CID 101114654) is methyl 4-diazo-5-oxohexanoate.
What is the SMILES notation for methyl 4-diazo-5-oxohexanoate?
The canonical SMILES for methyl 4-diazo-5-oxohexanoate is COC(=O)CCC(=[N+]=[N-])C(C)=O.
What is the InChIKey of methyl 4-diazo-5-oxohexanoate?
The InChIKey is BJTGBEIFTNXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-5(10)6(9-8)3-4-7(11)12-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-diazo-5-oxohexanoate?
methyl 4-diazo-5-oxohexanoate has a molecular weight of 170.17 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diazo-5-oxohexanoate is sourced from PubChem (CID 101114654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).