3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide

C9H16ClNO2 — CID 86004793

IUPAC3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide
SMILESCC(=O)CC(C)(C)NC(=O)CCCl
InChIInChI=1S/C9H16ClNO2/c1-7(12)6-9(2,3)11-8(13)4-5-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyDEFNFNVSSXJTBX-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.49
Rot. Bonds5

About 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide

3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide (PubChem CID 86004793) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide
PubChem CID86004793
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide
SMILESCC(=O)CC(C)(C)NC(=O)CCCl
InChIInChI=1S/C9H16ClNO2/c1-7(12)6-9(2,3)11-8(13)4-5-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyDEFNFNVSSXJTBX-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 61251175
N-(2-methyl-4-oxopentan-2-yl)carbamoyl iodide
CID 170274547
3-chloro-N-[3-(3-chloropropanoylamino)-2,2-dimethylpropyl]propanamide
CID 4135025
3-[bis(2-hydroxypropyl)amino]-N-(2-methyl-4-oxopentan-2-yl)propanamide
CID 175448914
4-hydrazinyl-4-methylpentan-2-one
CID 139439757
3-[1-(4-fluorophenyl)ethylamino]-N-(2-methyl-4-oxopentan-2-yl)propanamide
CID 47006436
3-chloro-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 106145976
3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide
CID 163587567
N,3-dichloropropanamide
CID 12663090
3-(4-aminopentanoylamino)-3-methylbutanoic acid
CID 64683706
3-[3-(ethylamino)propanoylamino]-3-methylbutanamide
CID 106096656
N-(6-acetamido-2,6-dimethyl-4-oxoheptan-2-yl)acetamide
CID 139120888

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide?
The IUPAC name of 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide (CID 86004793) is 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide?
The canonical SMILES for 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide is CC(=O)CC(C)(C)NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide?
The InChIKey is DEFNFNVSSXJTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-7(12)6-9(2,3)11-8(13)4-5-10/h4-6H2,1-3H3,(H,11,13).
What are the key properties of 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide?
3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide has a molecular weight of 205.68 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-4-oxopentan-2-yl)propanamide is sourced from PubChem (CID 86004793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).