methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate

C8H12BrNO2 — CID 125474806

IUPACmethyl (2S)-5-bromo-2-isocyano-2-methylpentanoate
SMILES[C-]#[N+][C@@](C)(CCCBr)C(=O)OC
InChIInChI=1S/C8H12BrNO2/c1-8(10-2,5-4-6-9)7(11)12-3/h4-6H2,1,3H3/t8-/m0/s1
InChIKeyKPXIYGBOABJEON-QMMMGPOBSA-N
MW234.09 g/mol
LogP2.01
Rot. Bonds4

About methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate

methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate (PubChem CID 125474806) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-bromo-2-isocyano-2-methylpentanoate
PubChem CID125474806
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Namemethyl (2S)-5-bromo-2-isocyano-2-methylpentanoate
SMILES[C-]#[N+][C@@](C)(CCCBr)C(=O)OC
InChIInChI=1S/C8H12BrNO2/c1-8(10-2,5-4-6-9)7(11)12-3/h4-6H2,1,3H3/t8-/m0/s1
InChIKeyKPXIYGBOABJEON-QMMMGPOBSA-N
XLogP2.01
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
CID 125474496
2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
CID 123309732
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
CID 15396759
methyl 2-methyl-2-(2-methylhydrazinyl)propanoate
CID 166887564
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
4-isocyano-4-methylhept-1-en-3-one
CID 141069624
1-bromo-2-isocyano-2-methylpropane
CID 140926683
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate?
The IUPAC name of methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate (CID 125474806) is methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate?
The canonical SMILES for methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate is [C-]#[N+][C@@](C)(CCCBr)C(=O)OC.
What is the InChIKey of methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate?
The InChIKey is KPXIYGBOABJEON-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-8(10-2,5-4-6-9)7(11)12-3/h4-6H2,1,3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate?
methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate has a molecular weight of 234.09 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-bromo-2-isocyano-2-methylpentanoate is sourced from PubChem (CID 125474806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).