4-azido-2,3,3-trimethylbutanal

C7H13N3O — CID 174381314

IUPAC4-azido-2,3,3-trimethylbutanal
SMILESCC(C=O)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-6(4-11)7(2,3)5-9-10-8/h4,6H,5H2,1-3H3
InChIKeyPHUKAUNHAUJRCN-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.16
Rot. Bonds4

About 4-azido-2,3,3-trimethylbutanal

4-azido-2,3,3-trimethylbutanal (PubChem CID 174381314) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-azido-2,3,3-trimethylbutanal.

Molecular Properties

Compound Name4-azido-2,3,3-trimethylbutanal
PubChem CID174381314
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-azido-2,3,3-trimethylbutanal
SMILESCC(C=O)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-6(4-11)7(2,3)5-9-10-8/h4,6H,5H2,1-3H3
InChIKeyPHUKAUNHAUJRCN-UHFFFAOYSA-N
XLogP2.16
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.16
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

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ethyl 3-azido-2-hydroxy-2-methylpropanoate
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4-azido-2,2-dimethylbutanal
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3-azido-2-(azidomethyl)-2-methylpropan-1-ol
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[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate
CID 102026032
2-[4-(azidomethyl)phenyl]propanal
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6-azido-5-methylhexanal
CID 91557770
(2S)-2-(azidomethyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 102379954
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
CID 166006032
2,2-bis(2-azidoethoxy)propane
CID 123614719
2-(1,3-diazido-2-methylpropan-2-yl)oxirane
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CID 166006031

Frequently Asked Questions

What is the IUPAC name of 4-azido-2,3,3-trimethylbutanal?
The IUPAC name of 4-azido-2,3,3-trimethylbutanal (CID 174381314) is 4-azido-2,3,3-trimethylbutanal.
What is the SMILES notation for 4-azido-2,3,3-trimethylbutanal?
The canonical SMILES for 4-azido-2,3,3-trimethylbutanal is CC(C=O)C(C)(C)CN=[N+]=[N-].
What is the InChIKey of 4-azido-2,3,3-trimethylbutanal?
The InChIKey is PHUKAUNHAUJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-6(4-11)7(2,3)5-9-10-8/h4,6H,5H2,1-3H3.
What are the key properties of 4-azido-2,3,3-trimethylbutanal?
4-azido-2,3,3-trimethylbutanal has a molecular weight of 155.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,3,3-trimethylbutanal is sourced from PubChem (CID 174381314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).