2-bromo-5-oxohexanamide

C6H10BrNO2 — CID 167014483

IUPAC2-bromo-5-oxohexanamide
SMILESCC(=O)CCC(Br)C(N)=O
InChIInChI=1S/C6H10BrNO2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3H2,1H3,(H2,8,10)
InChIKeyBIOKOMYJGBUAGB-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.60
Rot. Bonds4

About 2-bromo-5-oxohexanamide

2-bromo-5-oxohexanamide (PubChem CID 167014483) has the molecular formula C6H10BrNO2 and a molecular weight of 208.05 g/mol. Its IUPAC name is 2-bromo-5-oxohexanamide.

Molecular Properties

Compound Name2-bromo-5-oxohexanamide
PubChem CID167014483
Molecular FormulaC6H10BrNO2
Molecular Weight208.05 g/mol
Exact Mass206.99
IUPAC Name2-bromo-5-oxohexanamide
SMILESCC(=O)CCC(Br)C(N)=O
InChIInChI=1S/C6H10BrNO2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3H2,1H3,(H2,8,10)
InChIKeyBIOKOMYJGBUAGB-UHFFFAOYSA-N
XLogP0.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromobutanamide
CID 51414846
4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
CID 87506571
(2S)-2-amino-5-oxohexanoyl bromide
CID 142977987
(3R)-3-aminoheptane-2,6-dione
CID 154592232
(5S)-5-hydroxyhexan-2-one
CID 11491928
4-aminooctane-2,7-dione
CID 89306348
hexane-2,5-dione
CID 8035
5-hydrazinylhexan-2-one
CID 90310478
3-aminoheptane-2,6-dione;propane
CID 155584486
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
3-(dideuterioamino)(613C)heptane-2,6-dione
CID 161440534
5-amino-7-hydroxyheptan-2-one
CID 175205558

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-oxohexanamide?
The IUPAC name of 2-bromo-5-oxohexanamide (CID 167014483) is 2-bromo-5-oxohexanamide.
What is the SMILES notation for 2-bromo-5-oxohexanamide?
The canonical SMILES for 2-bromo-5-oxohexanamide is CC(=O)CCC(Br)C(N)=O.
What is the InChIKey of 2-bromo-5-oxohexanamide?
The InChIKey is BIOKOMYJGBUAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3H2,1H3,(H2,8,10).
What are the key properties of 2-bromo-5-oxohexanamide?
2-bromo-5-oxohexanamide has a molecular weight of 208.05 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-oxohexanamide is sourced from PubChem (CID 167014483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).