5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione

C12H10ClNO2 — CID 171985158

IUPAC5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione
SMILESCN(C)C=C1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H10ClNO2/c1-14(2)6-10-11(15)8-4-3-7(13)5-9(8)12(10)16/h3-6H,1-2H3
InChIKeyCUJFUEGVJXKHRX-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.16
Rot. Bonds1

About 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione

5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione (PubChem CID 171985158) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione
PubChem CID171985158
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione
SMILESCN(C)C=C1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H10ClNO2/c1-14(2)6-10-11(15)8-4-3-7(13)5-9(8)12(10)16/h3-6H,1-2H3
InChIKeyCUJFUEGVJXKHRX-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15371518
(4E)-3-(2,4-dichlorophenyl)-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
CID 99901962
6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 59705932
3-chlorophenanthrene-9,10-dione
CID 67151037
(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one
CID 13094327
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
6-chloro-3-(7-chloro-1,4-dioxo-3-phenylnaphthalen-2-yl)-2-phenylnaphthalene-1,4-dione
CID 141466090
2-chloro-7-iodofluoren-9-one
CID 86047410
6-chloro-2,3-dipropylinden-1-one
CID 10490816
6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione
CID 23038640
7-chloro-1-(methylamino)anthracene-9,10-dione
CID 71399366
3-chloro-6-[2-(dimethylhydrazinylidene)ethylidene]benzo[b][1]benzoxepin-5-one
CID 69364022

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione?
The IUPAC name of 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione (CID 171985158) is 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione.
What is the SMILES notation for 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione?
The canonical SMILES for 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione is CN(C)C=C1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione?
The InChIKey is CUJFUEGVJXKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-14(2)6-10-11(15)8-4-3-7(13)5-9(8)12(10)16/h3-6H,1-2H3.
What are the key properties of 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione?
5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione has a molecular weight of 235.67 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(dimethylaminomethylidene)indene-1,3-dione is sourced from PubChem (CID 171985158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).