2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione

C12H18N2O2 — CID 3794961

IUPAC2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)NC1=CC(=O)C(NC(C)C)=CC1=O
InChIInChI=1S/C12H18N2O2/c1-7(2)13-9-5-12(16)10(6-11(9)15)14-8(3)4/h5-8,13-14H,1-4H3
InChIKeyPGALAPCRIUJGRC-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.90
Rot. Bonds4

About 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3794961) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID3794961
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)NC1=CC(=O)C(NC(C)C)=CC1=O
InChIInChI=1S/C12H18N2O2/c1-7(2)13-9-5-12(16)10(6-11(9)15)14-8(3)4/h5-8,13-14H,1-4H3
InChIKeyPGALAPCRIUJGRC-UHFFFAOYSA-N
XLogP0.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione (CID 3794961) is 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione is CC(C)NC1=CC(=O)C(NC(C)C)=CC1=O.
What is the InChIKey of 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PGALAPCRIUJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7(2)13-9-5-12(16)10(6-11(9)15)14-8(3)4/h5-8,13-14H,1-4H3.
What are the key properties of 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(propan-2-ylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3794961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).