N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide

C8H6ClNO2 — CID 45119492

IUPACN-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C(=O)C=CC=C1Cl
InChIInChI=1S/C8H6ClNO2/c1-5(11)10-8-6(9)3-2-4-7(8)12/h2-4H,1H3/b10-8-
InChIKeyHCBLXIBNCBQRGE-NTMALXAHSA-N
MW183.59 g/mol
LogP1.24
Rot. Bonds

About N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide

N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide (PubChem CID 45119492) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
PubChem CID45119492
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC NameN-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C(=O)C=CC=C1Cl
InChIInChI=1S/C8H6ClNO2/c1-5(11)10-8-6(9)3-2-4-7(8)12/h2-4H,1H3/b10-8-
InChIKeyHCBLXIBNCBQRGE-NTMALXAHSA-N
XLogP1.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide?
The IUPAC name of N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide (CID 45119492) is N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide?
The canonical SMILES for N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide is CC(=O)/N=C1\C(=O)C=CC=C1Cl.
What is the InChIKey of N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide?
The InChIKey is HCBLXIBNCBQRGE-NTMALXAHSA-N. The full InChI is InChI=1S/C8H6ClNO2/c1-5(11)10-8-6(9)3-2-4-7(8)12/h2-4H,1H3/b10-8-.
What are the key properties of N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide?
N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide has a molecular weight of 183.59 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide is sourced from PubChem (CID 45119492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).