[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate

C13H16FNO3 — CID 87606668

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)CCF
InChIInChI=1S/C13H16FNO3/c1-8(2)10-7-11(9(3)6-12(10)16)15-18-13(17)4-5-14/h6-8H,4-5H2,1-3H3/b15-11+
InChIKeySBYOQMGKGWCTPV-RVDMUPIBSA-N
MW253.27 g/mol
LogP2.36
Rot. Bonds4

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate (PubChem CID 87606668) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
PubChem CID87606668
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)CCF
InChIInChI=1S/C13H16FNO3/c1-8(2)10-7-11(9(3)6-12(10)16)15-18-13(17)4-5-14/h6-8H,4-5H2,1-3H3/b15-11+
InChIKeySBYOQMGKGWCTPV-RVDMUPIBSA-N
XLogP2.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.36
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'}

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Related Compounds

[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 74945492
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 44189194
(4Z)-4-[(acetyloxy)imino]-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 5922570
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 917195
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 5419009
[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270233
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 44188501
4-Ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 74945111
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
CID 74945112
[(2,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74945218
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate
CID 74945571
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate
CID 87606666

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate (CID 87606668) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate is CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)CCF.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The InChIKey is SBYOQMGKGWCTPV-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)10-7-11(9(3)6-12(10)16)15-18-13(17)4-5-14/h6-8H,4-5H2,1-3H3/b15-11+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate has a molecular weight of 253.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate is sourced from PubChem (CID 87606668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).