2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one

C13H20N2O2 — CID 137302777

IUPAC2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one
SMILESCCCCCC1(C)CC(=O)C1(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C13H20N2O2/c1-4-5-6-7-12(2)8-10(16)13(12,3)11(17)9-15-14/h9H,4-8H2,1-3H3
InChIKeyNNSCPYPKPVMSGW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.42
Rot. Bonds6

About 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one

2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one (PubChem CID 137302777) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one.

Molecular Properties

Compound Name2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one
PubChem CID137302777
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one
SMILESCCCCCC1(C)CC(=O)C1(C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C13H20N2O2/c1-4-5-6-7-12(2)8-10(16)13(12,3)11(17)9-15-14/h9H,4-8H2,1-3H3
InChIKeyNNSCPYPKPVMSGW-UHFFFAOYSA-N
XLogP2.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one 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

2-diazo-1-[1-[8-[1-(2-diazoacetyl)cyclopropyl]octyl]cyclopropyl]ethanone
CID 123846506
1,2-dimethyl-2-pentylcyclopentane-1-carboxylic acid
CID 175391095
1-hexyl-1,2,2-trimethylcyclopropane
CID 123520586
carbonic acid;bis(hexane)
CID 173367789
(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid
CID 167054074
4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
CID 22610211
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197

Frequently Asked Questions

What is the IUPAC name of 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one?
The IUPAC name of 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one (CID 137302777) is 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one.
What is the SMILES notation for 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one?
The canonical SMILES for 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one is CCCCCC1(C)CC(=O)C1(C)C(=O)C=[N+]=[N-].
What is the InChIKey of 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one?
The InChIKey is NNSCPYPKPVMSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-5-6-7-12(2)8-10(16)13(12,3)11(17)9-15-14/h9H,4-8H2,1-3H3.
What are the key properties of 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one?
2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diazoacetyl)-2,3-dimethyl-3-pentylcyclobutan-1-one is sourced from PubChem (CID 137302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).