(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one

C12H12ClNO2 — CID 2739675

IUPAC(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one
SMILESCN(C)/C=C1\COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H12ClNO2/c1-14(2)6-8-7-16-11-4-3-9(13)5-10(11)12(8)15/h3-6H,7H2,1-2H3/b8-6+
InChIKeyJCCGUZOJHMHZKT-SOFGYWHQSA-N
MW237.69 g/mol
LogP2.36
Rot. Bonds1

About (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one

(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one (PubChem CID 2739675) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one
PubChem CID2739675
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one
SMILESCN(C)/C=C1\COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H12ClNO2/c1-14(2)6-8-7-16-11-4-3-9(13)5-10(11)12(8)15/h3-6H,7H2,1-2H3/b8-6+
InChIKeyJCCGUZOJHMHZKT-SOFGYWHQSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one?
The IUPAC name of (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one (CID 2739675) is (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one.
What is the SMILES notation for (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one?
The canonical SMILES for (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one is CN(C)/C=C1\COc2ccc(Cl)cc2C1=O.
What is the InChIKey of (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one?
The InChIKey is JCCGUZOJHMHZKT-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14(2)6-8-7-16-11-4-3-9(13)5-10(11)12(8)15/h3-6H,7H2,1-2H3/b8-6+.
What are the key properties of (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one?
(3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one has a molecular weight of 237.69 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-(dimethylaminomethylidene)chromen-4-one is sourced from PubChem (CID 2739675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).