(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine

C14H17NO — CID 142271193

IUPAC(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine
SMILESC/C=C1C(=C/C)\C(=O)c2ccccc2\1.CN
InChIInChI=1S/C13H12O.CH5N/c1-3-9-10(4-2)13(14)12-8-6-5-7-11(9)12;1-2/h3-8H,1-2H3;2H2,1H3/b9-3+,10-4+;
InChIKeyNYLXIIPXWLQEBO-RUACYTINSA-N
MW215.30 g/mol
LogP2.81
Rot. Bonds

About (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine

(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine (PubChem CID 142271193) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine.

Molecular Properties

Compound Name(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine
PubChem CID142271193
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine
SMILESC/C=C1C(=C/C)\C(=O)c2ccccc2\1.CN
InChIInChI=1S/C13H12O.CH5N/c1-3-9-10(4-2)13(14)12-8-6-5-7-11(9)12;1-2/h3-8H,1-2H3;2H2,1H3/b9-3+,10-4+;
InChIKeyNYLXIIPXWLQEBO-RUACYTINSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3E)-2-[(E)-but-2-enylidene]-3-ethylidenenaphthalene-1,4-dione
CID 139386028
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-(4-aminophenyl)-10-ethylideneanthracen-9-one
CID 121306780
CID 158261979
CID 158261979
(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one
CID 164989201
(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one
CID 130316300
lithium;anthracene-9,10-dione;hydride
CID 174683199
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
phenanthrene-9,10-dione
CID 6763
2,3-diaminonaphthalene-1,4-dione
CID 4167268

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine?
The IUPAC name of (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine (CID 142271193) is (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine.
What is the SMILES notation for (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine?
The canonical SMILES for (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine is C/C=C1C(=C/C)\C(=O)c2ccccc2\1.CN.
What is the InChIKey of (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine?
The InChIKey is NYLXIIPXWLQEBO-RUACYTINSA-N. The full InChI is InChI=1S/C13H12O.CH5N/c1-3-9-10(4-2)13(14)12-8-6-5-7-11(9)12;1-2/h3-8H,1-2H3;2H2,1H3/b9-3+,10-4+;.
What are the key properties of (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine?
(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine has a molecular weight of 215.30 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine is sourced from PubChem (CID 142271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).