[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate

C17H15NO3 — CID 58489988

IUPAC[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2c(ccc3cc(C)ccc23)C1=O
InChIInChI=1S/C17H15NO3/c1-10-3-5-13-12(9-10)4-6-15-14(13)7-8-16(17(15)20)18-21-11(2)19/h3-6,9H,7-8H2,1-2H3/b18-16+
InChIKeyTWVCZTSCADIVSY-FBMGVBCBSA-N
MW281.31 g/mol
LogP3.20
Rot. Bonds1

About [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate

[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate (PubChem CID 58489988) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate
PubChem CID58489988
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2c(ccc3cc(C)ccc23)C1=O
InChIInChI=1S/C17H15NO3/c1-10-3-5-13-12(9-10)4-6-15-14(13)7-8-16(17(15)20)18-21-11(2)19/h3-6,9H,7-8H2,1-2H3/b18-16+
InChIKeyTWVCZTSCADIVSY-FBMGVBCBSA-N
XLogP3.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate?
The IUPAC name of [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate (CID 58489988) is [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate?
The canonical SMILES for [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate is CC(=O)O/N=C1\CCc2c(ccc3cc(C)ccc23)C1=O.
What is the InChIKey of [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate?
The InChIKey is TWVCZTSCADIVSY-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-3-5-13-12(9-10)4-6-15-14(13)7-8-16(17(15)20)18-21-11(2)19/h3-6,9H,7-8H2,1-2H3/b18-16+.
What are the key properties of [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate?
[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate has a molecular weight of 281.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate is sourced from PubChem (CID 58489988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).