5-azido-1-isocyano-3,3-dimethylpentan-2-ol

C8H14N4O — CID 164939936

IUPAC5-azido-1-isocyano-3,3-dimethylpentan-2-ol
SMILES[C-]#[N+]CC(O)C(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C8H14N4O/c1-8(2,4-5-11-12-9)7(13)6-10-3/h7,13H,4-6H2,1-2H3
InChIKeyRDYCFFSPTYLZGH-UHFFFAOYSA-N
MW182.23 g/mol
LogP1.99
Rot. Bonds5

About 5-azido-1-isocyano-3,3-dimethylpentan-2-ol

5-azido-1-isocyano-3,3-dimethylpentan-2-ol (PubChem CID 164939936) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 5-azido-1-isocyano-3,3-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-azido-1-isocyano-3,3-dimethylpentan-2-ol
PubChem CID164939936
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name5-azido-1-isocyano-3,3-dimethylpentan-2-ol
SMILES[C-]#[N+]CC(O)C(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C8H14N4O/c1-8(2,4-5-11-12-9)7(13)6-10-3/h7,13H,4-6H2,1-2H3
InChIKeyRDYCFFSPTYLZGH-UHFFFAOYSA-N
XLogP1.99
TPSA73.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
CID 166006032
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate
CID 166006031
4-azido-2,2-dimethylbutanal
CID 151597619
1-isocyanopropan-2-ol
CID 12975165
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
3-azido-1-bromo-1,1-difluoropropane
CID 22571476
1-azido-5-ethyl-5-methylheptane
CID 151097241
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
2-(2-azidoethylsulfanyl)-2-methylpropane
CID 61397099
2,2-bis(2-azidoethoxy)propane
CID 123614719
1-azido-2-isocyanopropane
CID 75114024
3-azido-2-(azidomethyl)-2-methylpropan-1-ol
CID 14128692

Frequently Asked Questions

What is the IUPAC name of 5-azido-1-isocyano-3,3-dimethylpentan-2-ol?
The IUPAC name of 5-azido-1-isocyano-3,3-dimethylpentan-2-ol (CID 164939936) is 5-azido-1-isocyano-3,3-dimethylpentan-2-ol.
What is the SMILES notation for 5-azido-1-isocyano-3,3-dimethylpentan-2-ol?
The canonical SMILES for 5-azido-1-isocyano-3,3-dimethylpentan-2-ol is [C-]#[N+]CC(O)C(C)(C)CCN=[N+]=[N-].
What is the InChIKey of 5-azido-1-isocyano-3,3-dimethylpentan-2-ol?
The InChIKey is RDYCFFSPTYLZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,4-5-11-12-9)7(13)6-10-3/h7,13H,4-6H2,1-2H3.
What are the key properties of 5-azido-1-isocyano-3,3-dimethylpentan-2-ol?
5-azido-1-isocyano-3,3-dimethylpentan-2-ol has a molecular weight of 182.23 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-isocyano-3,3-dimethylpentan-2-ol is sourced from PubChem (CID 164939936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).