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

C13H16FNO3 — CID 74945492

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=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
InChIKeySBYOQMGKGWCTPV-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.36
Rot. Bonds4

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate (PubChem CID 74945492) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
PubChem CID74945492
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=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
InChIKeySBYOQMGKGWCTPV-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate (CID 74945492) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate is CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)CCF.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
The InChIKey is SBYOQMGKGWCTPV-UHFFFAOYSA-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.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate?
[(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 [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate is sourced from PubChem (CID 74945492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).