N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide

C11H19ClN2O — CID 13361519

IUPACN-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide
SMILESCCC(CC(Cl)C#N)C(CC)NC(C)=O
InChIInChI=1S/C11H19ClN2O/c1-4-9(6-10(12)7-13)11(5-2)14-8(3)15/h9-11H,4-6H2,1-3H3,(H,14,15)
InChIKeyFZFUAKFOPAEVNK-UHFFFAOYSA-N
MW230.74 g/mol
LogP2.45
Rot. Bonds6

About N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide

N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide (PubChem CID 13361519) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide
PubChem CID13361519
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC NameN-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide
SMILESCCC(CC(Cl)C#N)C(CC)NC(C)=O
InChIInChI=1S/C11H19ClN2O/c1-4-9(6-10(12)7-13)11(5-2)14-8(3)15/h9-11H,4-6H2,1-3H3,(H,14,15)
InChIKeyFZFUAKFOPAEVNK-UHFFFAOYSA-N
XLogP2.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide?
The IUPAC name of N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide (CID 13361519) is N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide.
What is the SMILES notation for N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide?
The canonical SMILES for N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide is CCC(CC(Cl)C#N)C(CC)NC(C)=O.
What is the InChIKey of N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide?
The InChIKey is FZFUAKFOPAEVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-4-9(6-10(12)7-13)11(5-2)14-8(3)15/h9-11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide?
N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide has a molecular weight of 230.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-6-cyano-4-ethylhexan-3-yl)acetamide is sourced from PubChem (CID 13361519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).