N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide

C15H18ClN3O2 — CID 76656894

IUPACN-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C15H18ClN3O2/c1-10(20)13(18-17)14(21)19(15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8H,9H2,1-4H3
InChIKeyKEYYORBETJITQP-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.73
Rot. Bonds4

About N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide

N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide (PubChem CID 76656894) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide
PubChem CID76656894
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC NameN-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C15H18ClN3O2/c1-10(20)13(18-17)14(21)19(15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8H,9H2,1-4H3
InChIKeyKEYYORBETJITQP-UHFFFAOYSA-N
XLogP2.73
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.73
H-Bond Donors ≤ 50
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-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide?
The IUPAC name of N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide (CID 76656894) is N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide.
What is the SMILES notation for N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide?
The canonical SMILES for N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide is CC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide?
The InChIKey is KEYYORBETJITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(20)13(18-17)14(21)19(15(2,3)4)9-11-5-7-12(16)8-6-11/h5-8H,9H2,1-4H3.
What are the key properties of N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide?
N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide has a molecular weight of 307.78 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide is sourced from PubChem (CID 76656894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).