N-benzyl-2-diazo-3-oxobutanamide

C11H11N3O2 — CID 657651

IUPACN-benzyl-2-diazo-3-oxobutanamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8(15)10(14-12)11(16)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)
InChIKeyBDTVRTCIVNVCGA-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.56
Rot. Bonds4

About N-benzyl-2-diazo-3-oxobutanamide

N-benzyl-2-diazo-3-oxobutanamide (PubChem CID 657651) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is N-benzyl-2-diazo-3-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-2-diazo-3-oxobutanamide
PubChem CID657651
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC NameN-benzyl-2-diazo-3-oxobutanamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-8(15)10(14-12)11(16)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)
InChIKeyBDTVRTCIVNVCGA-UHFFFAOYSA-N
XLogP0.56
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-diazo-3-oxobutanamide?
The IUPAC name of N-benzyl-2-diazo-3-oxobutanamide (CID 657651) is N-benzyl-2-diazo-3-oxobutanamide.
What is the SMILES notation for N-benzyl-2-diazo-3-oxobutanamide?
The canonical SMILES for N-benzyl-2-diazo-3-oxobutanamide is CC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-diazo-3-oxobutanamide?
The InChIKey is BDTVRTCIVNVCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8(15)10(14-12)11(16)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16).
What are the key properties of N-benzyl-2-diazo-3-oxobutanamide?
N-benzyl-2-diazo-3-oxobutanamide has a molecular weight of 217.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-diazo-3-oxobutanamide is sourced from PubChem (CID 657651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).