(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C18H12ClN3O6 — CID 50871744

IUPAC(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)C1=O
InChIInChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)12(16(23)20-18(21)25)9-11-4-6-15(28-11)10-3-5-14(22(26)27)13(19)8-10/h2-6,8-9H,1,7H2,(H,20,23,25)/b12-9-
InChIKeyVUAYRBSOOCKBQI-XFXZXTDPSA-N
MW401.76 g/mol
LogP3.16
Rot. Bonds5

About (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 50871744) has the molecular formula C18H12ClN3O6 and a molecular weight of 401.76 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID50871744
Molecular FormulaC18H12ClN3O6
Molecular Weight401.76 g/mol
Exact Mass401.04
IUPAC Name(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)C1=O
InChIInChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)12(16(23)20-18(21)25)9-11-4-6-15(28-11)10-3-5-14(22(26)27)13(19)8-10/h2-6,8-9H,1,7H2,(H,20,23,25)/b12-9-
InChIKeyVUAYRBSOOCKBQI-XFXZXTDPSA-N
XLogP3.16
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50871985
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7320294
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6530114
(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532572
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 73335813
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112088
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248263
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 50871744) is (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VUAYRBSOOCKBQI-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)12(16(23)20-18(21)25)9-11-4-6-15(28-11)10-3-5-14(22(26)27)13(19)8-10/h2-6,8-9H,1,7H2,(H,20,23,25)/b12-9-.
What are the key properties of (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 401.76 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50871744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).