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

C9H8ClNO3 — CID 23270252

IUPAC[(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C=C(Cl)C(=O)C=C1C
InChIInChI=1S/C9H8ClNO3/c1-5-3-9(13)7(10)4-8(5)11-14-6(2)12/h3-4H,1-2H3/b11-8+
InChIKeyUTYZQAHWMIIXLW-DHZHZOJOSA-N
MW213.62 g/mol
LogP1.56
Rot. Bonds1

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

[(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 23270252) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID23270252
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name[(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C=C(Cl)C(=O)C=C1C
InChIInChI=1S/C9H8ClNO3/c1-5-3-9(13)7(10)4-8(5)11-14-6(2)12/h3-4H,1-2H3/b11-8+
InChIKeyUTYZQAHWMIIXLW-DHZHZOJOSA-N
XLogP1.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.56
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 23270252) is [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)O/N=C1\C=C(Cl)C(=O)C=C1C.
What is the InChIKey of [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is UTYZQAHWMIIXLW-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5-3-9(13)7(10)4-8(5)11-14-6(2)12/h3-4H,1-2H3/b11-8+.
What are the key properties of [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 213.62 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-chloro-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 23270252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).