9-azidononanoic acid;9-bromononanoic acid

C18H34BrN3O4 — CID 160878363

IUPAC9-azidononanoic acid;9-bromononanoic acid
SMILESO=C(O)CCCCCCCCBr.[N-]=[N+]=NCCCCCCCCC(=O)O
InChIInChI=1S/C9H17BrO2.C9H17N3O2/c10-8-6-4-2-1-3-5-7-9(11)12;10-12-11-8-6-4-2-1-3-5-7-9(13)14/h1-8H2,(H,11,12);1-8H2,(H,13,14)
InChIKeySMRVRFYHRNPSND-UHFFFAOYSA-N
MW436.39 g/mol
LogP6.31
Rot. Bonds17

About 9-azidononanoic acid;9-bromononanoic acid

9-azidononanoic acid;9-bromononanoic acid (PubChem CID 160878363) has the molecular formula C18H34BrN3O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 9-azidononanoic acid;9-bromononanoic acid.

Molecular Properties

Compound Name9-azidononanoic acid;9-bromononanoic acid
PubChem CID160878363
Molecular FormulaC18H34BrN3O4
Molecular Weight436.39 g/mol
Exact Mass435.17
IUPAC Name9-azidononanoic acid;9-bromononanoic acid
SMILESO=C(O)CCCCCCCCBr.[N-]=[N+]=NCCCCCCCCC(=O)O
InChIInChI=1S/C9H17BrO2.C9H17N3O2/c10-8-6-4-2-1-3-5-7-9(11)12;10-12-11-8-6-4-2-1-3-5-7-9(13)14/h1-8H2,(H,11,12);1-8H2,(H,13,14)
InChIKeySMRVRFYHRNPSND-UHFFFAOYSA-N
XLogP6.31
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-azidononanoic acid
CID 15230549
9-aminononanoic acid;9-azidononanoic acid
CID 159969853
CID 87968358
CID 87968358
6-azidohexan-1-ol;6-bromohexan-1-ol
CID 159972484
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
16-azidohexadecan-2-one
CID 56624829
6-azidohexanoyl chloride
CID 14580383
14-azidotetradecane-2,5-dione
CID 135040428
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
1,14-diazidotetradecane
CID 146463967
15-(azidomethyl)triacontanedioic acid
CID 172687977

Frequently Asked Questions

What is the IUPAC name of 9-azidononanoic acid;9-bromononanoic acid?
The IUPAC name of 9-azidononanoic acid;9-bromononanoic acid (CID 160878363) is 9-azidononanoic acid;9-bromononanoic acid.
What is the SMILES notation for 9-azidononanoic acid;9-bromononanoic acid?
The canonical SMILES for 9-azidononanoic acid;9-bromononanoic acid is O=C(O)CCCCCCCCBr.[N-]=[N+]=NCCCCCCCCC(=O)O.
What is the InChIKey of 9-azidononanoic acid;9-bromononanoic acid?
The InChIKey is SMRVRFYHRNPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2.C9H17N3O2/c10-8-6-4-2-1-3-5-7-9(11)12;10-12-11-8-6-4-2-1-3-5-7-9(13)14/h1-8H2,(H,11,12);1-8H2,(H,13,14).
What are the key properties of 9-azidononanoic acid;9-bromononanoic acid?
9-azidononanoic acid;9-bromononanoic acid has a molecular weight of 436.39 g/mol, XLogP of 6.31, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azidononanoic acid;9-bromononanoic acid is sourced from PubChem (CID 160878363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).