methyl 6-bromo-2-nitro-5-oxohexanoate

C7H10BrNO5 — CID 83488869

IUPACmethyl 6-bromo-2-nitro-5-oxohexanoate
SMILESCOC(=O)C(CCC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C7H10BrNO5/c1-14-7(11)6(9(12)13)3-2-5(10)4-8/h6H,2-4H2,1H3
InChIKeyYPMYORZWARTVAA-UHFFFAOYSA-N
MW268.06 g/mol
LogP0.55
Rot. Bonds6

About methyl 6-bromo-2-nitro-5-oxohexanoate

methyl 6-bromo-2-nitro-5-oxohexanoate (PubChem CID 83488869) has the molecular formula C7H10BrNO5 and a molecular weight of 268.06 g/mol. Its IUPAC name is methyl 6-bromo-2-nitro-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-nitro-5-oxohexanoate
PubChem CID83488869
Molecular FormulaC7H10BrNO5
Molecular Weight268.06 g/mol
Exact Mass266.97
IUPAC Namemethyl 6-bromo-2-nitro-5-oxohexanoate
SMILESCOC(=O)C(CCC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C7H10BrNO5/c1-14-7(11)6(9(12)13)3-2-5(10)4-8/h6H,2-4H2,1H3
InChIKeyYPMYORZWARTVAA-UHFFFAOYSA-N
XLogP0.55
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
dimethyl 2-nitrohexadecanedioate
CID 146193029
methyl (2S)-2-nitropent-4-enoate
CID 88878128
dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
CID 10989073
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
CID 7298987
1-bromo-5-methoxypentan-2-one
CID 12794990
methyl 4-bromo-2-hydroxybutanoate
CID 19019154
methyl 2-amino-9-methyl-6-oxodecanoate
CID 20715302

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-nitro-5-oxohexanoate?
The IUPAC name of methyl 6-bromo-2-nitro-5-oxohexanoate (CID 83488869) is methyl 6-bromo-2-nitro-5-oxohexanoate.
What is the SMILES notation for methyl 6-bromo-2-nitro-5-oxohexanoate?
The canonical SMILES for methyl 6-bromo-2-nitro-5-oxohexanoate is COC(=O)C(CCC(=O)CBr)[N+](=O)[O-].
What is the InChIKey of methyl 6-bromo-2-nitro-5-oxohexanoate?
The InChIKey is YPMYORZWARTVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO5/c1-14-7(11)6(9(12)13)3-2-5(10)4-8/h6H,2-4H2,1H3.
What are the key properties of methyl 6-bromo-2-nitro-5-oxohexanoate?
methyl 6-bromo-2-nitro-5-oxohexanoate has a molecular weight of 268.06 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-nitro-5-oxohexanoate is sourced from PubChem (CID 83488869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).