1-azido-4-methylpentane

C6H13N3 — CID 58070777

IUPAC1-azido-4-methylpentane
SMILESCC(C)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3/c1-6(2)4-3-5-8-9-7/h6H,3-5H2,1-2H3
InChIKeyXFQHMYDYEFWFII-UHFFFAOYSA-N
MW127.19 g/mol
LogP2.73
Rot. Bonds4

About 1-azido-4-methylpentane

1-azido-4-methylpentane (PubChem CID 58070777) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-azido-4-methylpentane.

Molecular Properties

Compound Name1-azido-4-methylpentane
PubChem CID58070777
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name1-azido-4-methylpentane
SMILESCC(C)CCCN=[N+]=[N-]
InChIInChI=1S/C6H13N3/c1-6(2)4-3-5-8-9-7/h6H,3-5H2,1-2H3
InChIKeyXFQHMYDYEFWFII-UHFFFAOYSA-N
XLogP2.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

(4S)-1-azido-4-fluoropentane
CID 134547070
1,4-diazidopentane
CID 10820774
1-(2-azidoethoxy)-4-methylpentane
CID 130288053
3-azidopropyl(triethoxy)phosphanium
CID 164843743
1,14-diazidotetradecane
CID 146463967
(2R)-5-azido-2-ethylpentan-1-ol
CID 134846588
1-azidobutane
CID 4563922
(2S)-5-azidopentane-1,2-diol
CID 22854627
4-methylpentyliminotungsten
CID 177070501
3-azido-N-methylpropan-1-amine;hydrochloride
CID 86672808
(2R)-6-azido-2-(methylamino)hexanal
CID 89131166
1-azidotriacontane
CID 71752669

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-methylpentane?
The IUPAC name of 1-azido-4-methylpentane (CID 58070777) is 1-azido-4-methylpentane.
What is the SMILES notation for 1-azido-4-methylpentane?
The canonical SMILES for 1-azido-4-methylpentane is CC(C)CCCN=[N+]=[N-].
What is the InChIKey of 1-azido-4-methylpentane?
The InChIKey is XFQHMYDYEFWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-6(2)4-3-5-8-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-azido-4-methylpentane?
1-azido-4-methylpentane has a molecular weight of 127.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-methylpentane is sourced from PubChem (CID 58070777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).