[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate

C12H13NO2 — CID 58276078

IUPAC[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2cc(C)ccc21
InChIInChI=1S/C12H13NO2/c1-8-3-5-11-10(7-8)4-6-12(11)13-15-9(2)14/h3,5,7H,4,6H2,1-2H3/b13-12+
InChIKeyDRTQTBUTAOHXDZ-OUKQBFOZSA-N
MW203.24 g/mol
LogP2.21
Rot. Bonds1

About [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate

[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate (PubChem CID 58276078) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
PubChem CID58276078
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2cc(C)ccc21
InChIInChI=1S/C12H13NO2/c1-8-3-5-11-10(7-8)4-6-12(11)13-15-9(2)14/h3,5,7H,4,6H2,1-2H3/b13-12+
InChIKeyDRTQTBUTAOHXDZ-OUKQBFOZSA-N
XLogP2.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The IUPAC name of [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate (CID 58276078) is [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The canonical SMILES for [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate is CC(=O)O/N=C1\CCc2cc(C)ccc21.
What is the InChIKey of [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The InChIKey is DRTQTBUTAOHXDZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-3-5-11-10(7-8)4-6-12(11)13-15-9(2)14/h3,5,7H,4,6H2,1-2H3/b13-12+.
What are the key properties of [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate has a molecular weight of 203.24 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate is sourced from PubChem (CID 58276078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).