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

C8H5Cl2NO3 — CID 22062167

IUPAC[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C8H5Cl2NO3/c1-4(12)14-11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3
InChIKeySCGMVJZUHGRPLY-UHFFFAOYSA-N
MW234.04 g/mol
LogP1.73
Rot. Bonds1

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

[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 22062167) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID22062167
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C8H5Cl2NO3/c1-4(12)14-11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3
InChIKeySCGMVJZUHGRPLY-UHFFFAOYSA-N
XLogP1.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 51.73
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 [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate with MolForge

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Related Compounds

[(4-Oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 12518956
Kyvdvajozxdwic-wevvvxlnsa-
CID 12654075
Kyvdvajozxdwic-uitamqmpsa-
CID 12654076
Gcfiqpcskzxxaq-pohahgresa-
CID 23270238
Gcfiqpcskzxxaq-uxblzvdnsa-
CID 23270239
Utyzqahwmiixlw-dhzhzojosa-
CID 23270252
[(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
[(2-Chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate
CID 74945113
[(2-Chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 87788816
[(E)-(2-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270251
2-Chloro-4-methoxyiminocyclohexa-2,5-dien-1-one
CID 85442723

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 22062167) is [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=C(Cl)C(=O)C(Cl)=C1.
What is the InChIKey of [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is SCGMVJZUHGRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c1-4(12)14-11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3.
What are the key properties of [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 234.04 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 22062167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).