N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide

C8H10ClNO — CID 121321852

IUPACN-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(Cl)C=C1
InChIInChI=1S/C8H10ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2,4-5,7H,3H2,1H3,(H,10,11)
InChIKeyUGVJAPJHFUUUKF-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.57
Rot. Bonds1

About N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide

N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 121321852) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID121321852
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC NameN-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(Cl)C=C1
InChIInChI=1S/C8H10ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2,4-5,7H,3H2,1H3,(H,10,11)
InChIKeyUGVJAPJHFUUUKF-UHFFFAOYSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.57
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-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide (CID 121321852) is N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide is CC(=O)NC1=CCC(Cl)C=C1.
What is the InChIKey of N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is UGVJAPJHFUUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2,4-5,7H,3H2,1H3,(H,10,11).
What are the key properties of N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide?
N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 171.63 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 121321852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).