(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one

C15H11NO2 — CID 164989201

IUPAC(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one
SMILES[C-]#[N+]C(C(C)=O)=C1/C(=C/C)C(=O)c2ccccc21
InChIInChI=1S/C15H11NO2/c1-4-10-13(14(16-3)9(2)17)11-7-5-6-8-12(11)15(10)18/h4-8H,1-2H3/b10-4-,14-13?
InChIKeyGVRCQGNBUHTHJC-YNFQPACESA-N
MW237.26 g/mol
LogP3.05
Rot. Bonds1

About (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one

(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one (PubChem CID 164989201) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one.

Molecular Properties

Compound Name(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one
PubChem CID164989201
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one
SMILES[C-]#[N+]C(C(C)=O)=C1/C(=C/C)C(=O)c2ccccc21
InChIInChI=1S/C15H11NO2/c1-4-10-13(14(16-3)9(2)17)11-7-5-6-8-12(11)15(10)18/h4-8H,1-2H3/b10-4-,14-13?
InChIKeyGVRCQGNBUHTHJC-YNFQPACESA-N
XLogP3.05
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
(2E,3Z)-2,3-di(ethylidene)inden-1-one;methanamine
CID 142271193
(2E,3E)-2-[(E)-but-2-enylidene]-3-ethylidenenaphthalene-1,4-dione
CID 139386028
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
biphenylene;propan-2-one
CID 174440223
(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid
CID 140738360
ethane;bis(fluoren-9-one);methanol
CID 162250310
anthracene-9,10-dione;methylsulfinylmethane
CID 158383413
2-(4-aminophenyl)-10-ethylideneanthracen-9-one
CID 121306780
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-acetyl-3-methylanthracene-9,10-dione
CID 141079935
anthracene-9,10-dione;carbamic acid
CID 70556478

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one?
The IUPAC name of (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one (CID 164989201) is (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one.
What is the SMILES notation for (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one?
The canonical SMILES for (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one is [C-]#[N+]C(C(C)=O)=C1/C(=C/C)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one?
The InChIKey is GVRCQGNBUHTHJC-YNFQPACESA-N. The full InChI is InChI=1S/C15H11NO2/c1-4-10-13(14(16-3)9(2)17)11-7-5-6-8-12(11)15(10)18/h4-8H,1-2H3/b10-4-,14-13?.
What are the key properties of (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one?
(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one has a molecular weight of 237.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one is sourced from PubChem (CID 164989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).