5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C13H10ClN3O5 — CID 5048192

IUPAC5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Cl)C(=O)N(C)C1=O
InChIInChI=1S/C13H10ClN3O5/c1-15-11(18)9(12(19)16(2)13(15)20)6-7-5-8(17(21)22)3-4-10(7)14/h3-6H,1-2H3
InChIKeyKJTIXMGARXVJBL-UHFFFAOYSA-N
MW323.69 g/mol
LogP1.68
Rot. Bonds2

About 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 5048192) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID5048192
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Name5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Cl)C(=O)N(C)C1=O
InChIInChI=1S/C13H10ClN3O5/c1-15-11(18)9(12(19)16(2)13(15)20)6-7-5-8(17(21)22)3-4-10(7)14/h3-6H,1-2H3
InChIKeyKJTIXMGARXVJBL-UHFFFAOYSA-N
XLogP1.68
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121528
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 21373291
(4E)-3-(chloromethyl)-4-[(2-chloro-5-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 25220184
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2285821
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21229321
3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 2188490
1-(3,4-dichlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1104469
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126207781
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 5048192) is 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Cl)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KJTIXMGARXVJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c1-15-11(18)9(12(19)16(2)13(15)20)6-7-5-8(17(21)22)3-4-10(7)14/h3-6H,1-2H3.
What are the key properties of 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 323.69 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5048192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).