N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide

C9H12ClNO — CID 167213695

IUPACN-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CCCC=C1Cl
InChIInChI=1S/C9H12ClNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyARKFXUYWWUTGFZ-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.31
Rot. Bonds2

About N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide

N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 167213695) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide
PubChem CID167213695
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC NameN-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CCCC=C1Cl
InChIInChI=1S/C9H12ClNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyARKFXUYWWUTGFZ-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide (CID 167213695) is N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide is CCC(=O)NC1=CCCC=C1Cl.
What is the InChIKey of N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is ARKFXUYWWUTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide?
N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 185.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorocyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 167213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).