chloromethane;2-methylpropanal

C5H11ClO — CID 145351273

IUPACchloromethane;2-methylpropanal
SMILESCC(C)C=O.CCl
InChIInChI=1S/C4H8O.CH3Cl/c1-4(2)3-5;1-2/h3-4H,1-2H3;1H3
InChIKeySBNNTKVYSMQHDA-UHFFFAOYSA-N
MW122.59 g/mol
LogP1.70
Rot. Bonds1

About chloromethane;2-methylpropanal

chloromethane;2-methylpropanal (PubChem CID 145351273) has the molecular formula C5H11ClO and a molecular weight of 122.59 g/mol. Its IUPAC name is chloromethane;2-methylpropanal.

Molecular Properties

Compound Namechloromethane;2-methylpropanal
PubChem CID145351273
Molecular FormulaC5H11ClO
Molecular Weight122.59 g/mol
Exact Mass122.05
IUPAC Namechloromethane;2-methylpropanal
SMILESCC(C)C=O.CCl
InChIInChI=1S/C4H8O.CH3Cl/c1-4(2)3-5;1-2/h3-4H,1-2H3;1H3
InChIKeySBNNTKVYSMQHDA-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.59
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87321410
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hydride;2-methylpropanal;rubidium(1+)
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hydrogen peroxide;2-methylpropanal
CID 174448714
acetonitrile;2-methylpropanal
CID 174939859
2,2-dimethylpropanenitrile;methane;2-methylpropanal
CID 159993493
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2-hydroxy(1,2,3-13C3)propanal
CID 169442815
1-deuterio-2-methylpropan-1-one
CID 158084519
(2S)-2-fluoropropanal
CID 98007652
propan-2-olate;2,2,2-trichloroacetaldehyde
CID 86737204
cyclohexanone;2-methylpropanal
CID 87878971

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-methylpropanal?
The IUPAC name of chloromethane;2-methylpropanal (CID 145351273) is chloromethane;2-methylpropanal.
What is the SMILES notation for chloromethane;2-methylpropanal?
The canonical SMILES for chloromethane;2-methylpropanal is CC(C)C=O.CCl.
What is the InChIKey of chloromethane;2-methylpropanal?
The InChIKey is SBNNTKVYSMQHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CH3Cl/c1-4(2)3-5;1-2/h3-4H,1-2H3;1H3.
What are the key properties of chloromethane;2-methylpropanal?
chloromethane;2-methylpropanal has a molecular weight of 122.59 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-methylpropanal is sourced from PubChem (CID 145351273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).