[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate

C12H13NO3 — CID 87607596

IUPAC[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESC/C=C/C1=C/C(=N\OC(C)=O)C(C)=CC1=O
InChIInChI=1S/C12H13NO3/c1-4-5-10-7-11(13-16-9(3)14)8(2)6-12(10)15/h4-7H,1-3H3/b5-4+,13-11+
InChIKeyKMWZNWZDNSPPEX-FPHDLJRASA-N
MW219.24 g/mol
LogP1.94
Rot. Bonds2

About [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate

[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate (PubChem CID 87607596) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate
PubChem CID87607596
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate
SMILESC/C=C/C1=C/C(=N\OC(C)=O)C(C)=CC1=O
InChIInChI=1S/C12H13NO3/c1-4-5-10-7-11(13-16-9(3)14)8(2)6-12(10)15/h4-7H,1-3H3/b5-4+,13-11+
InChIKeyKMWZNWZDNSPPEX-FPHDLJRASA-N
XLogP1.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.94
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 [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate (CID 87607596) is [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate is C/C=C/C1=C/C(=N\OC(C)=O)C(C)=CC1=O.
What is the InChIKey of [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate?
The InChIKey is KMWZNWZDNSPPEX-FPHDLJRASA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-5-10-7-11(13-16-9(3)14)8(2)6-12(10)15/h4-7H,1-3H3/b5-4+,13-11+.
What are the key properties of [(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate?
[(E)-[2-methyl-4-oxo-5-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate has a molecular weight of 219.24 g/mol, XLogP of 1.94, 2 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-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-ylidene]amino] acetate is sourced from PubChem (CID 87607596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).