5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C14H11ClN2O4 — CID 955524

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)NC(=Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C14H11ClN2O4/c1-2-3-17-13(18)10(16-14(17)19)4-8-5-11-12(6-9(8)15)21-7-20-11/h2,4-6H,1,3,7H2,(H,16,19)
InChIKeyBFLUNLMSIRFEEI-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.15
Rot. Bonds3

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 955524) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID955524
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)NC(=Cc2cc3c(cc2Cl)OCO3)C1=O
InChIInChI=1S/C14H11ClN2O4/c1-2-3-17-13(18)10(16-14(17)19)4-8-5-11-12(6-9(8)15)21-7-20-11/h2,4-6H,1,3,7H2,(H,16,19)
InChIKeyBFLUNLMSIRFEEI-UHFFFAOYSA-N
XLogP2.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359989
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126146104
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126227722
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867939
(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126148765
5-[(3-chloro-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 4654737
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132542
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131187
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126148692
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126076368
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 955524) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)NC(=Cc2cc3c(cc2Cl)OCO3)C1=O.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is BFLUNLMSIRFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-2-3-17-13(18)10(16-14(17)19)4-8-5-11-12(6-9(8)15)21-7-20-11/h2,4-6H,1,3,7H2,(H,16,19).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 306.71 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 955524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).