methyl 2-azidohexanoate

C7H13N3O2 — CID 22742063

IUPACmethyl 2-azidohexanoate
SMILESCCCCC(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H13N3O2/c1-3-4-5-6(9-10-8)7(11)12-2/h6H,3-5H2,1-2H3
InChIKeyKVIAHCNIXCSGEJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-azidohexanoate

methyl 2-azidohexanoate (PubChem CID 22742063) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-azidohexanoate.

Molecular Properties

Compound Namemethyl 2-azidohexanoate
PubChem CID22742063
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Namemethyl 2-azidohexanoate
SMILESCCCCC(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H13N3O2/c1-3-4-5-6(9-10-8)7(11)12-2/h6H,3-5H2,1-2H3
InChIKeyKVIAHCNIXCSGEJ-UHFFFAOYSA-N
XLogP2.03
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

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methyl (2S)-2-aminohexanoate
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methyl 2-azido-3-(4-methoxyphenyl)propanoate
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dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
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dimethyl 2,3-dihexadecylbutanedioate
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methyl 2-undecyltridecanoate
CID 176610383

Frequently Asked Questions

What is the IUPAC name of methyl 2-azidohexanoate?
The IUPAC name of methyl 2-azidohexanoate (CID 22742063) is methyl 2-azidohexanoate.
What is the SMILES notation for methyl 2-azidohexanoate?
The canonical SMILES for methyl 2-azidohexanoate is CCCCC(N=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-azidohexanoate?
The InChIKey is KVIAHCNIXCSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-4-5-6(9-10-8)7(11)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-azidohexanoate?
methyl 2-azidohexanoate has a molecular weight of 171.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azidohexanoate is sourced from PubChem (CID 22742063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).