6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid

C13H16ClN3O2 — CID 102309182

IUPAC6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid
SMILES[N-]=[N+]=NCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClN3O2/c14-12-6-4-10(5-7-12)9-11(13(18)19)3-1-2-8-16-17-15/h4-7,11H,1-3,8-9H2,(H,18,19)
InChIKeyDPZFIFXITXLDHS-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.06
Rot. Bonds8

About 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid

6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid (PubChem CID 102309182) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid
PubChem CID102309182
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid
SMILES[N-]=[N+]=NCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClN3O2/c14-12-6-4-10(5-7-12)9-11(13(18)19)3-1-2-8-16-17-15/h4-7,11H,1-3,8-9H2,(H,18,19)
InChIKeyDPZFIFXITXLDHS-UHFFFAOYSA-N
XLogP4.06
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid?
The IUPAC name of 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid (CID 102309182) is 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid?
The canonical SMILES for 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid is [N-]=[N+]=NCCCCC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid?
The InChIKey is DPZFIFXITXLDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-12-6-4-10(5-7-12)9-11(13(18)19)3-1-2-8-16-17-15/h4-7,11H,1-3,8-9H2,(H,18,19).
What are the key properties of 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid?
6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid has a molecular weight of 281.74 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 102309182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).