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

C18H12ClN3O6 — CID 2199466

IUPAC(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)13(16(23)20-18(21)25)9-11-4-6-15(28-11)12-8-10(22(26)27)3-5-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,25)/b13-9-
InChIKeyGSAVRXQYVUXVNR-LCYFTJDESA-N
MW401.76 g/mol
LogP3.16
Rot. Bonds5

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

(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 2199466) has the molecular formula C18H12ClN3O6 and a molecular weight of 401.76 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID2199466
Molecular FormulaC18H12ClN3O6
Molecular Weight401.76 g/mol
Exact Mass401.04
IUPAC Name(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)13(16(23)20-18(21)25)9-11-4-6-15(28-11)12-8-10(22(26)27)3-5-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,25)/b13-9-
InChIKeyGSAVRXQYVUXVNR-LCYFTJDESA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 2199466) is (5Z)-5-[[5-(2-chloro-5-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-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-(2-chloro-5-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(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GSAVRXQYVUXVNR-LCYFTJDESA-N. The full InChI is InChI=1S/C18H12ClN3O6/c1-2-7-21-17(24)13(16(23)20-18(21)25)9-11-4-6-15(28-11)12-8-10(22(26)27)3-5-14(12)19/h2-6,8-9H,1,7H2,(H,20,23,25)/b13-9-.
What are the key properties of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-(2-chloro-5-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-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2199466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).