4-azido-2,2-dimethylbutanal

C6H11N3O — CID 151597619

IUPAC4-azido-2,2-dimethylbutanal
SMILESCC(C)(C=O)CCN=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-6(2,5-10)3-4-8-9-7/h5H,3-4H2,1-2H3
InChIKeyQJULQANLOZNQQP-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.91
Rot. Bonds4

About 4-azido-2,2-dimethylbutanal

4-azido-2,2-dimethylbutanal (PubChem CID 151597619) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-azido-2,2-dimethylbutanal.

Molecular Properties

Compound Name4-azido-2,2-dimethylbutanal
PubChem CID151597619
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4-azido-2,2-dimethylbutanal
SMILESCC(C)(C=O)CCN=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-6(2,5-10)3-4-8-9-7/h5H,3-4H2,1-2H3
InChIKeyQJULQANLOZNQQP-UHFFFAOYSA-N
XLogP1.91
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpentanedial
CID 15009267
4-fluoro-2,2-dimethylbutanal
CID 130704248
2,2-bis(2-azidoethoxy)propane
CID 123614719
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
4-azido-2,3,3-trimethylbutanal
CID 174381314
3-azido-1-bromo-1,1-difluoropropane
CID 22571476
2-(2-azidoethyl)-2-prop-1-enylpropanedinitrile
CID 71377593
1-azido-5-ethyl-5-methylheptane
CID 151097241
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
CID 166006032
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
2-(2-azidoethylsulfanyl)-2-methylpropane
CID 61397099
5-azidopentanal
CID 14471037

Frequently Asked Questions

What is the IUPAC name of 4-azido-2,2-dimethylbutanal?
The IUPAC name of 4-azido-2,2-dimethylbutanal (CID 151597619) is 4-azido-2,2-dimethylbutanal.
What is the SMILES notation for 4-azido-2,2-dimethylbutanal?
The canonical SMILES for 4-azido-2,2-dimethylbutanal is CC(C)(C=O)CCN=[N+]=[N-].
What is the InChIKey of 4-azido-2,2-dimethylbutanal?
The InChIKey is QJULQANLOZNQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-6(2,5-10)3-4-8-9-7/h5H,3-4H2,1-2H3.
What are the key properties of 4-azido-2,2-dimethylbutanal?
4-azido-2,2-dimethylbutanal has a molecular weight of 141.17 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,2-dimethylbutanal is sourced from PubChem (CID 151597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).