[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

C8H6ClNO3 — CID 23270238

IUPAC[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(Cl)=C1
InChIInChI=1S/C8H6ClNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3/b10-6-
InChIKeyGCFIQPCSKZXXAQ-POHAHGRESA-N
MW199.59 g/mol
LogP1.17
Rot. Bonds1

About [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 23270238) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID23270238
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(Cl)=C1
InChIInChI=1S/C8H6ClNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3/b10-6-
InChIKeyGCFIQPCSKZXXAQ-POHAHGRESA-N
XLogP1.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fuxfhmdhbifyal-pohahgresa-
CID 23270236
[(3-Fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74040347
[(2-Fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 87789004
[(4-Oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 12518956
[(E)-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270237
Kyvdvajozxdwic-wevvvxlnsa-
CID 12654075
Kyvdvajozxdwic-uitamqmpsa-
CID 12654076
Gcfiqpcskzxxaq-uxblzvdnsa-
CID 23270239
Utyzqahwmiixlw-dhzhzojosa-
CID 23270252
[(3,5-Dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 22062167
[(E)-(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate
CID 44188138
[(3-Chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74040348

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 23270238) is [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)O/N=C1/C=CC(=O)C(Cl)=C1.
What is the InChIKey of [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is GCFIQPCSKZXXAQ-POHAHGRESA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3/b10-6-.
What are the key properties of [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 199.59 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 23270238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).