4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione

C12H16N2O2 — CID 67615675

IUPAC4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione
SMILESC=CCC1C(=O)C(N)=C(N)C(CC=C)C1=O
InChIInChI=1S/C12H16N2O2/c1-3-5-7-9(13)10(14)12(16)8(6-4-2)11(7)15/h3-4,7-8H,1-2,5-6,13-14H2
InChIKeyWDQZKAQDNKCRDZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.65
Rot. Bonds4

About 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione

4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 67615675) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID67615675
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione
SMILESC=CCC1C(=O)C(N)=C(N)C(CC=C)C1=O
InChIInChI=1S/C12H16N2O2/c1-3-5-7-9(13)10(14)12(16)8(6-4-2)11(7)15/h3-4,7-8H,1-2,5-6,13-14H2
InChIKeyWDQZKAQDNKCRDZ-UHFFFAOYSA-N
XLogP0.65
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione (CID 67615675) is 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione is C=CCC1C(=O)C(N)=C(N)C(CC=C)C1=O.
What is the InChIKey of 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is WDQZKAQDNKCRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-5-7-9(13)10(14)12(16)8(6-4-2)11(7)15/h3-4,7-8H,1-2,5-6,13-14H2.
What are the key properties of 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione?
4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2,6-bis(prop-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 67615675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).