6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione

C14H15N3O7 — CID 3644558

IUPAC6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCOc1cc(C=CC2NC(=O)NC(=O)C2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C14H15N3O7/c1-23-9-5-7(6-10(24-2)12(9)18)3-4-8-11(17(21)22)13(19)16-14(20)15-8/h3-6,8,11,18H,1-2H3,(H2,15,16,19,20)
InChIKeyKUKSQDLZTLEFQD-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.28
Rot. Bonds5

About 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 3644558) has the molecular formula C14H15N3O7 and a molecular weight of 337.29 g/mol. Its IUPAC name is 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
PubChem CID3644558
Molecular FormulaC14H15N3O7
Molecular Weight337.29 g/mol
Exact Mass337.09
IUPAC Name6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCOc1cc(C=CC2NC(=O)NC(=O)C2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C14H15N3O7/c1-23-9-5-7(6-10(24-2)12(9)18)3-4-8-11(17(21)22)13(19)16-14(20)15-8/h3-6,8,11,18H,1-2H3,(H2,15,16,19,20)
InChIKeyKUKSQDLZTLEFQD-UHFFFAOYSA-N
XLogP0.28
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione (CID 3644558) is 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione is COc1cc(C=CC2NC(=O)NC(=O)C2[N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is KUKSQDLZTLEFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O7/c1-23-9-5-7(6-10(24-2)12(9)18)3-4-8-11(17(21)22)13(19)16-14(20)15-8/h3-6,8,11,18H,1-2H3,(H2,15,16,19,20).
What are the key properties of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 337.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 3644558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).