cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine

C9H14N2O2 — CID 67781939

IUPACcyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine
SMILESNCCCN.O=C1C=CC=CC1=O
InChIInChI=1S/C6H4O2.C3H10N2/c7-5-3-1-2-4-6(5)8;4-2-1-3-5/h1-4H;1-5H2
InChIKeyPSIRJWMJZBJSDC-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.46
Rot. Bonds2

About cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine

cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine (PubChem CID 67781939) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine
PubChem CID67781939
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namecyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine
SMILESNCCCN.O=C1C=CC=CC1=O
InChIInChI=1S/C6H4O2.C3H10N2/c7-5-3-1-2-4-6(5)8;4-2-1-3-5/h1-4H;1-5H2
InChIKeyPSIRJWMJZBJSDC-UHFFFAOYSA-N
XLogP-0.46
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine (CID 67781939) is cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine is NCCCN.O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine?
The InChIKey is PSIRJWMJZBJSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H10N2/c7-5-3-1-2-4-6(5)8;4-2-1-3-5/h1-4H;1-5H2.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine?
cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine has a molecular weight of 182.22 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine is sourced from PubChem (CID 67781939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).