2-imino-3-methylbutanoyl chloride

C5H8ClNO — CID 142079723

IUPAC2-imino-3-methylbutanoyl chloride
SMILES[H]/N=C(\C(=O)Cl)C(C)C
InChIInChI=1S/C5H8ClNO/c1-3(2)4(7)5(6)8/h3,7H,1-2H3/b7-4-
InChIKeyLABJHBDODCEHTC-DAXSKMNVSA-N
MW133.58 g/mol
LogP1.43
Rot. Bonds2

About 2-imino-3-methylbutanoyl chloride

2-imino-3-methylbutanoyl chloride (PubChem CID 142079723) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 2-imino-3-methylbutanoyl chloride.

Molecular Properties

Compound Name2-imino-3-methylbutanoyl chloride
PubChem CID142079723
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name2-imino-3-methylbutanoyl chloride
SMILES[H]/N=C(\C(=O)Cl)C(C)C
InChIInChI=1S/C5H8ClNO/c1-3(2)4(7)5(6)8/h3,7H,1-2H3/b7-4-
InChIKeyLABJHBDODCEHTC-DAXSKMNVSA-N
XLogP1.43
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-imino-3-methylbutanoate
CID 90949713
3-imino-4-methylhexan-2-one
CID 174544860
2,4-dimethylpent-1-en-3-imine
CID 91148130
2,4-dimethylpent-1-en-3-imine;ethane
CID 156721750
3-amino-2-iminobutanamide
CID 123991333
4-chloro-3,5-diiminohexan-2-one
CID 123325188
2-imino-3-methyl-N-(4-oxobutyl)butanamide
CID 143685518
methyl 2-chloro-2-oxoethanimidate
CID 88665877
2-methylpropanimidamide;hydrochloride
CID 2782053
3-methyl-2-propan-2-ylbut-2-enoyl chloride
CID 58801022
3-methylbutan-2-imine
CID 20811318
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate
CID 163687939

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-methylbutanoyl chloride?
The IUPAC name of 2-imino-3-methylbutanoyl chloride (CID 142079723) is 2-imino-3-methylbutanoyl chloride.
What is the SMILES notation for 2-imino-3-methylbutanoyl chloride?
The canonical SMILES for 2-imino-3-methylbutanoyl chloride is [H]/N=C(\C(=O)Cl)C(C)C.
What is the InChIKey of 2-imino-3-methylbutanoyl chloride?
The InChIKey is LABJHBDODCEHTC-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-3(2)4(7)5(6)8/h3,7H,1-2H3/b7-4-.
What are the key properties of 2-imino-3-methylbutanoyl chloride?
2-imino-3-methylbutanoyl chloride has a molecular weight of 133.58 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-methylbutanoyl chloride is sourced from PubChem (CID 142079723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).