N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide

C8H16BrNO6 — CID 117069356

IUPACN-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCBr)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16BrNO6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3H2,(H,10,16)
InChIKeyRAOKOEZEEIJHKG-UHFFFAOYSA-N
MW302.12 g/mol
LogP-3.07
Rot. Bonds7

About N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide

N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 117069356) has the molecular formula C8H16BrNO6 and a molecular weight of 302.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID117069356
Molecular FormulaC8H16BrNO6
Molecular Weight302.12 g/mol
Exact Mass301.02
IUPAC NameN-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCBr)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16BrNO6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3H2,(H,10,16)
InChIKeyRAOKOEZEEIJHKG-UHFFFAOYSA-N
XLogP-3.07
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.12
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide
CID 58210245
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide (CID 117069356) is N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide is O=C(NCCBr)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is RAOKOEZEEIJHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3H2,(H,10,16).
What are the key properties of N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide?
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 302.12 g/mol, XLogP of -3.07, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 117069356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).