6-azido-5-methylhexanal

C7H13N3O — CID 91557770

IUPAC6-azido-5-methylhexanal
SMILESCC(CCCC=O)CN=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-7(6-9-10-8)4-2-3-5-11/h5,7H,2-4,6H2,1H3
InChIKeyJEWQDJVKEMHPIG-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.30
Rot. Bonds6

About 6-azido-5-methylhexanal

6-azido-5-methylhexanal (PubChem CID 91557770) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 6-azido-5-methylhexanal.

Molecular Properties

Compound Name6-azido-5-methylhexanal
PubChem CID91557770
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name6-azido-5-methylhexanal
SMILESCC(CCCC=O)CN=[N+]=[N-]
InChIInChI=1S/C7H13N3O/c1-7(6-9-10-8)4-2-3-5-11/h5,7H,2-4,6H2,1H3
InChIKeyJEWQDJVKEMHPIG-UHFFFAOYSA-N
XLogP2.30
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.30
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-azido-5-methylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-azidopentanal
CID 14471037
(5R)-5-azidooctanal
CID 10352103
alumane;5-methylheptanal
CID 175597367
5,7,9-trimethyldecanal
CID 135207816
5,9-dimethylhexadecanal
CID 123900450
1-azido-2-chloropropane
CID 141342306
[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate
CID 102026032
2-methyl-6-oxohexanoic acid
CID 19986900
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
alumane;6-methylheptanal
CID 174999973
1-azido-4-methylpentane
CID 58070777

Frequently Asked Questions

What is the IUPAC name of 6-azido-5-methylhexanal?
The IUPAC name of 6-azido-5-methylhexanal (CID 91557770) is 6-azido-5-methylhexanal.
What is the SMILES notation for 6-azido-5-methylhexanal?
The canonical SMILES for 6-azido-5-methylhexanal is CC(CCCC=O)CN=[N+]=[N-].
What is the InChIKey of 6-azido-5-methylhexanal?
The InChIKey is JEWQDJVKEMHPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-7(6-9-10-8)4-2-3-5-11/h5,7H,2-4,6H2,1H3.
What are the key properties of 6-azido-5-methylhexanal?
6-azido-5-methylhexanal has a molecular weight of 155.20 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-5-methylhexanal is sourced from PubChem (CID 91557770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).