6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione

C16H19N3O7 — CID 45037299

IUPAC6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCOCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O7/c1-24-7-8-26-12-6-4-10(9-13(12)25-2)3-5-11-14(19(22)23)15(20)18-16(21)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H2,17,18,20,21)/b5-3+
InChIKeyATGHJJWWNZIYJQ-HWKANZROSA-N
MW365.34 g/mol
LogP0.59
Rot. Bonds8

About 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione

6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 45037299) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione
PubChem CID45037299
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCOCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O7/c1-24-7-8-26-12-6-4-10(9-13(12)25-2)3-5-11-14(19(22)23)15(20)18-16(21)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H2,17,18,20,21)/b5-3+
InChIKeyATGHJJWWNZIYJQ-HWKANZROSA-N
XLogP0.59
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione (CID 45037299) is 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione is COCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is ATGHJJWWNZIYJQ-HWKANZROSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-24-7-8-26-12-6-4-10(9-13(12)25-2)3-5-11-14(19(22)23)15(20)18-16(21)17-11/h3-6,9,11,14H,7-8H2,1-2H3,(H2,17,18,20,21)/b5-3+.
What are the key properties of 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 365.34 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 45037299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).