3-azido-4-methylpentanal

C6H11N3O — CID 16744415

IUPAC3-azido-4-methylpentanal
SMILESCC(C)C(CC=O)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-5(2)6(3-4-10)8-9-7/h4-6H,3H2,1-2H3
InChIKeyZUYDBAKFEKCCKM-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.91
Rot. Bonds4

About 3-azido-4-methylpentanal

3-azido-4-methylpentanal (PubChem CID 16744415) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-azido-4-methylpentanal.

Molecular Properties

Compound Name3-azido-4-methylpentanal
PubChem CID16744415
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-azido-4-methylpentanal
SMILESCC(C)C(CC=O)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O/c1-5(2)6(3-4-10)8-9-7/h4-6H,3H2,1-2H3
InChIKeyZUYDBAKFEKCCKM-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

(3S,4S)-3-azido-4,5-dihydroxypentanal
CID 91421144
(4R)-3-azido-4-methylhexane
CID 54477838
2,4-diazidopentane
CID 78066525
3-ethyl-4-methylpentanal
CID 57153829
1,1-diazidoethane
CID 57220591
(2S,3S)-2-azido-3-methylpentan-1-ol
CID 130656400
(5R)-5-azidooctanal
CID 10352103
6,7-diazidododecane
CID 122603304
2-azido-1-fluoropropane
CID 90071862
(2E,4E,6R)-6-azidohepta-2,4-dienal
CID 101042092
2-azido-3-ethylpentan-1-ol
CID 152756616
(2S,3S)-2-azido-3-methylpentanoyl chloride
CID 15953720

Frequently Asked Questions

What is the IUPAC name of 3-azido-4-methylpentanal?
The IUPAC name of 3-azido-4-methylpentanal (CID 16744415) is 3-azido-4-methylpentanal.
What is the SMILES notation for 3-azido-4-methylpentanal?
The canonical SMILES for 3-azido-4-methylpentanal is CC(C)C(CC=O)N=[N+]=[N-].
What is the InChIKey of 3-azido-4-methylpentanal?
The InChIKey is ZUYDBAKFEKCCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-5(2)6(3-4-10)8-9-7/h4-6H,3H2,1-2H3.
What are the key properties of 3-azido-4-methylpentanal?
3-azido-4-methylpentanal 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 3-azido-4-methylpentanal is sourced from PubChem (CID 16744415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).