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

C8H5Cl2NO3 — CID 74945113

IUPAC[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate
SMILESO=C1C=CC(=NOC(=O)CCl)C(Cl)=C1
InChIInChI=1S/C8H5Cl2NO3/c9-4-8(13)14-11-7-2-1-5(12)3-6(7)10/h1-3H,4H2
InChIKeySHRJKYHSSVPVKM-UHFFFAOYSA-N
MW234.04 g/mol
LogP1.39
Rot. Bonds2

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

[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate (PubChem CID 74945113) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate.

Molecular Properties

Compound Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate
PubChem CID74945113
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate
SMILESO=C1C=CC(=NOC(=O)CCl)C(Cl)=C1
InChIInChI=1S/C8H5Cl2NO3/c9-4-8(13)14-11-7-2-1-5(12)3-6(7)10/h1-3H,4H2
InChIKeySHRJKYHSSVPVKM-UHFFFAOYSA-N
XLogP1.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate?
The IUPAC name of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate (CID 74945113) is [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate.
What is the SMILES notation for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate?
The canonical SMILES for [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate is O=C1C=CC(=NOC(=O)CCl)C(Cl)=C1.
What is the InChIKey of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate?
The InChIKey is SHRJKYHSSVPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c9-4-8(13)14-11-7-2-1-5(12)3-6(7)10/h1-3H,4H2.
What are the key properties of [(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate?
[(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chloroacetate has a molecular weight of 234.04 g/mol, XLogP of 1.39, 2 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] 2-chloroacetate is sourced from PubChem (CID 74945113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).