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

C14H17NO3 — CID 74945571

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CC1
InChIInChI=1S/C14H17NO3/c1-8(2)11-7-12(9(3)6-13(11)16)15-18-14(17)10-4-5-10/h6-8,10H,4-5H2,1-3H3
InChIKeyRFUYKNRBIBCPSC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.41
Rot. Bonds3

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate (PubChem CID 74945571) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate
PubChem CID74945571
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CC1
InChIInChI=1S/C14H17NO3/c1-8(2)11-7-12(9(3)6-13(11)16)15-18-14(17)10-4-5-10/h6-8,10H,4-5H2,1-3H3
InChIKeyRFUYKNRBIBCPSC-UHFFFAOYSA-N
XLogP2.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate (CID 74945571) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate is CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CC1.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate?
The InChIKey is RFUYKNRBIBCPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(2)11-7-12(9(3)6-13(11)16)15-18-14(17)10-4-5-10/h6-8,10H,4-5H2,1-3H3.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate?
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] cyclopropanecarboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.41, 3 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] cyclopropanecarboxylate is sourced from PubChem (CID 74945571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).