N-butan-2-yl-2-chloroacetamide

C6H12ClNO — CID 3138632

IUPACN-butan-2-yl-2-chloroacetamide
SMILESCCC(C)NC(=O)CCl
InChIInChI=1S/C6H12ClNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyNQOKLKIMNNTVAC-UHFFFAOYSA-N
MW149.62 g/mol
LogP1.14
Rot. Bonds3

About N-butan-2-yl-2-chloroacetamide

N-butan-2-yl-2-chloroacetamide (PubChem CID 3138632) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is N-butan-2-yl-2-chloroacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-chloroacetamide
PubChem CID3138632
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC NameN-butan-2-yl-2-chloroacetamide
SMILESCCC(C)NC(=O)CCl
InChIInChI=1S/C6H12ClNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyNQOKLKIMNNTVAC-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloroacetamide?
The IUPAC name of N-butan-2-yl-2-chloroacetamide (CID 3138632) is N-butan-2-yl-2-chloroacetamide.
What is the SMILES notation for N-butan-2-yl-2-chloroacetamide?
The canonical SMILES for N-butan-2-yl-2-chloroacetamide is CCC(C)NC(=O)CCl.
What is the InChIKey of N-butan-2-yl-2-chloroacetamide?
The InChIKey is NQOKLKIMNNTVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of N-butan-2-yl-2-chloroacetamide?
N-butan-2-yl-2-chloroacetamide has a molecular weight of 149.62 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloroacetamide is sourced from PubChem (CID 3138632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).