5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H19N3O7 — CID 50887234

IUPAC5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C17H19N3O7/c1-9(2)27-14-12(20(24)25)7-10(8-13(14)26-5)6-11-15(21)18(3)17(23)19(4)16(11)22/h6-9H,1-5H3
InChIKeyOXCDSONDGMOUCN-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.82
Rot. Bonds5

About 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 50887234) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID50887234
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C17H19N3O7/c1-9(2)27-14-12(20(24)25)7-10(8-13(14)26-5)6-11-15(21)18(3)17(23)19(4)16(11)22/h6-9H,1-5H3
InChIKeyOXCDSONDGMOUCN-UHFFFAOYSA-N
XLogP1.82
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7115478
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3960932
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1347721
4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519598
5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509782
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915160
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333783
N-benzyl-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 50887236

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 50887234) is 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OXCDSONDGMOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-9(2)27-14-12(20(24)25)7-10(8-13(14)26-5)6-11-15(21)18(3)17(23)19(4)16(11)22/h6-9H,1-5H3.
What are the key properties of 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 377.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50887234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).