2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one

C12H20N6O3 — CID 148848612

IUPAC2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one
SMILESCC(N=[N+]=[N-])C(=O)CCCOCCCC(=O)C(C)N=[N+]=[N-]
InChIInChI=1S/C12H20N6O3/c1-9(15-17-13)11(19)5-3-7-21-8-4-6-12(20)10(2)16-18-14/h9-10H,3-8H2,1-2H3
InChIKeyOWYYHVVHVPWOSM-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.10
Rot. Bonds12

About 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one

2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one (PubChem CID 148848612) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one.

Molecular Properties

Compound Name2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one
PubChem CID148848612
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one
SMILESCC(N=[N+]=[N-])C(=O)CCCOCCCC(=O)C(C)N=[N+]=[N-]
InChIInChI=1S/C12H20N6O3/c1-9(15-17-13)11(19)5-3-7-21-8-4-6-12(20)10(2)16-18-14/h9-10H,3-8H2,1-2H3
InChIKeyOWYYHVVHVPWOSM-UHFFFAOYSA-N
XLogP3.10
TPSA140.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-azidoethoxy)-7-methyloctan-4-one
CID 163475475
5-(2-azidoethoxy)pentan-2-one
CID 167591449
2-azidopropanoic acid
CID 14720889
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
2-azido-N-[2-(chloromethoxy)ethyl]propanamide
CID 164821718
2-azido-4-methylpentan-3-one
CID 150180887
2-azido-N-propylpropanamide
CID 61373269
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
(2S,3S)-2-azido-3-methylpentanoyl chloride
CID 15953720
2-azido-N-methylpropanamide
CID 20591221
4-azidopentyl acetate
CID 118324349

Frequently Asked Questions

What is the IUPAC name of 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one?
The IUPAC name of 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one (CID 148848612) is 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one.
What is the SMILES notation for 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one?
The canonical SMILES for 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one is CC(N=[N+]=[N-])C(=O)CCCOCCCC(=O)C(C)N=[N+]=[N-].
What is the InChIKey of 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one?
The InChIKey is OWYYHVVHVPWOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-9(15-17-13)11(19)5-3-7-21-8-4-6-12(20)10(2)16-18-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one?
2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one has a molecular weight of 296.33 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one is sourced from PubChem (CID 148848612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).