[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate

C20H13NO4 — CID 1115369

IUPAC[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
SMILESCC(=O)ON=C1CC(=C2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C20H13NO4/c1-11(22)25-21-17-10-16(12-6-2-3-7-13(12)17)18-19(23)14-8-4-5-9-15(14)20(18)24/h2-9H,10H2,1H3
InChIKeyUMOZTMRILSHTOF-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.19
Rot. Bonds1

About [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate

[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate (PubChem CID 1115369) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate.

Molecular Properties

Compound Name[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
PubChem CID1115369
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
SMILESCC(=O)ON=C1CC(=C2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C20H13NO4/c1-11(22)25-21-17-10-16(12-6-2-3-7-13(12)17)18-19(23)14-8-4-5-9-15(14)20(18)24/h2-9H,10H2,1H3
InChIKeyUMOZTMRILSHTOF-UHFFFAOYSA-N
XLogP3.19
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(4-acetyloxyimino-5-oxo-1-phenylpyrrolidin-3-ylidene)amino] acetate
CID 165363428
anthracene-9,10-dione;carbamic acid
CID 70556478
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
CID 153177035
[(E)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-4-ylideneamino] acetate
CID 89151275
[[(3E)-3-acetyloxyiminoisoindol-1-yl]amino] acetate
CID 119031095
ethane;bis(fluoren-9-one);methanol
CID 162250310
[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
CID 146879565
lithium;anthracene-9,10-dione;hydride
CID 174683199
CID 66807709
CID 66807709
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823

Frequently Asked Questions

What is the IUPAC name of [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate?
The IUPAC name of [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate (CID 1115369) is [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate.
What is the SMILES notation for [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate?
The canonical SMILES for [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate is CC(=O)ON=C1CC(=C2C(=O)c3ccccc3C2=O)c2ccccc21.
What is the InChIKey of [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate?
The InChIKey is UMOZTMRILSHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c1-11(22)25-21-17-10-16(12-6-2-3-7-13(12)17)18-19(23)14-8-4-5-9-15(14)20(18)24/h2-9H,10H2,1H3.
What are the key properties of [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate?
[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate has a molecular weight of 331.33 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate is sourced from PubChem (CID 1115369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).