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

C8H6ClNO3 — CID 87788816

IUPAC[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1Cl
InChIInChI=1S/C8H6ClNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3
InChIKeyYHBXWUOCYNXHBB-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.17
Rot. Bonds1

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

[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 87788816) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID87788816
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1Cl
InChIInChI=1S/C8H6ClNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3
InChIKeyYHBXWUOCYNXHBB-UHFFFAOYSA-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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-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-pohahgresa-
CID 23270238
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

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 87788816) is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C=C1Cl.
What is the InChIKey of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is YHBXWUOCYNXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3.
What are the key properties of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(2-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 [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 87788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).