dimethyl 2-azido-5-bromohexanedioate

C8H12BrN3O4 — CID 11426390

IUPACdimethyl 2-azido-5-bromohexanedioate
SMILESCOC(=O)C(Br)CCC(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12BrN3O4/c1-15-7(13)5(9)3-4-6(11-12-10)8(14)16-2/h5-6H,3-4H2,1-2H3
InChIKeyXGXBSCOKNFGUMR-UHFFFAOYSA-N
MW294.11 g/mol
LogP1.55
Rot. Bonds6

About dimethyl 2-azido-5-bromohexanedioate

dimethyl 2-azido-5-bromohexanedioate (PubChem CID 11426390) has the molecular formula C8H12BrN3O4 and a molecular weight of 294.11 g/mol. Its IUPAC name is dimethyl 2-azido-5-bromohexanedioate.

Molecular Properties

Compound Namedimethyl 2-azido-5-bromohexanedioate
PubChem CID11426390
Molecular FormulaC8H12BrN3O4
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Namedimethyl 2-azido-5-bromohexanedioate
SMILESCOC(=O)C(Br)CCC(N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12BrN3O4/c1-15-7(13)5(9)3-4-6(11-12-10)8(14)16-2/h5-6H,3-4H2,1-2H3
InChIKeyXGXBSCOKNFGUMR-UHFFFAOYSA-N
XLogP1.55
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

methyl 2-azidohexanoate
CID 22742063
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
methyl 2-bromo-5-methoxypentanoate
CID 130430198
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl 2-bromo-4-butoxybutanoate
CID 21468873
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
CID 11507135

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-azido-5-bromohexanedioate?
The IUPAC name of dimethyl 2-azido-5-bromohexanedioate (CID 11426390) is dimethyl 2-azido-5-bromohexanedioate.
What is the SMILES notation for dimethyl 2-azido-5-bromohexanedioate?
The canonical SMILES for dimethyl 2-azido-5-bromohexanedioate is COC(=O)C(Br)CCC(N=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl 2-azido-5-bromohexanedioate?
The InChIKey is XGXBSCOKNFGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O4/c1-15-7(13)5(9)3-4-6(11-12-10)8(14)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-azido-5-bromohexanedioate?
dimethyl 2-azido-5-bromohexanedioate has a molecular weight of 294.11 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-azido-5-bromohexanedioate is sourced from PubChem (CID 11426390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).