2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione

C14H13NO2 — CID 56669525

IUPAC2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione
SMILESCN(C)c1ccc(C=C2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H13NO2/c1-15(2)11-5-3-10(4-6-11)9-12-13(16)7-8-14(12)17/h3-9H,1-2H3
InChIKeyCUMOQVQEPCHMJJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.84
Rot. Bonds2

About 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione

2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 56669525) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione
PubChem CID56669525
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione
SMILESCN(C)c1ccc(C=C2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H13NO2/c1-15(2)11-5-3-10(4-6-11)9-12-13(16)7-8-14(12)17/h3-9H,1-2H3
InChIKeyCUMOQVQEPCHMJJ-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione (CID 56669525) is 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione is CN(C)c1ccc(C=C2C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is CUMOQVQEPCHMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-15(2)11-5-3-10(4-6-11)9-12-13(16)7-8-14(12)17/h3-9H,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione?
2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 227.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 56669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).