azane;pentanoyl 2-bromopentanoate

C10H23BrN2O3 — CID 174796677

IUPACazane;pentanoyl 2-bromopentanoate
SMILESCCCCC(=O)OC(=O)C(Br)CCC.N.N
InChIInChI=1S/C10H17BrO3.2H3N/c1-3-5-7-9(12)14-10(13)8(11)6-4-2;;/h8H,3-7H2,1-2H3;2*1H3
InChIKeyINWVOLYNERWQPS-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.13
Rot. Bonds6

About azane;pentanoyl 2-bromopentanoate

azane;pentanoyl 2-bromopentanoate (PubChem CID 174796677) has the molecular formula C10H23BrN2O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is azane;pentanoyl 2-bromopentanoate.

Molecular Properties

Compound Nameazane;pentanoyl 2-bromopentanoate
PubChem CID174796677
Molecular FormulaC10H23BrN2O3
Molecular Weight299.21 g/mol
Exact Mass298.09
IUPAC Nameazane;pentanoyl 2-bromopentanoate
SMILESCCCCC(=O)OC(=O)C(Br)CCC.N.N
InChIInChI=1S/C10H17BrO3.2H3N/c1-3-5-7-9(12)14-10(13)8(11)6-4-2;;/h8H,3-7H2,1-2H3;2*1H3
InChIKeyINWVOLYNERWQPS-UHFFFAOYSA-N
XLogP3.13
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromopentanoic acid;dodecyl pentanoate
CID 146451303
dipentanoyl hexanedioate
CID 174373362
(2,2,2-trifluoroacetyl) 2-bromopentanoate
CID 91085670
dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
hexanoyl 2-iodoheptanoate
CID 174726046
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
2-bromopropanoyl octadec-9-enoate
CID 173459100

Frequently Asked Questions

What is the IUPAC name of azane;pentanoyl 2-bromopentanoate?
The IUPAC name of azane;pentanoyl 2-bromopentanoate (CID 174796677) is azane;pentanoyl 2-bromopentanoate.
What is the SMILES notation for azane;pentanoyl 2-bromopentanoate?
The canonical SMILES for azane;pentanoyl 2-bromopentanoate is CCCCC(=O)OC(=O)C(Br)CCC.N.N.
What is the InChIKey of azane;pentanoyl 2-bromopentanoate?
The InChIKey is INWVOLYNERWQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3.2H3N/c1-3-5-7-9(12)14-10(13)8(11)6-4-2;;/h8H,3-7H2,1-2H3;2*1H3.
What are the key properties of azane;pentanoyl 2-bromopentanoate?
azane;pentanoyl 2-bromopentanoate has a molecular weight of 299.21 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;pentanoyl 2-bromopentanoate is sourced from PubChem (CID 174796677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).