cyclohexa-3,5-diene-1,2-dione;hexan-3-amine

C12H19NO2 — CID 175120215

IUPACcyclohexa-3,5-diene-1,2-dione;hexan-3-amine
SMILESCCCC(N)CC.O=C1C=CC=CC1=O
InChIInChI=1S/C6H15N.C6H4O2/c1-3-5-6(7)4-2;7-5-3-1-2-4-6(5)8/h6H,3-5,7H2,1-2H3;1-4H
InChIKeyIEBRCWNHCRKCQU-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.77
Rot. Bonds3

About cyclohexa-3,5-diene-1,2-dione;hexan-3-amine

cyclohexa-3,5-diene-1,2-dione;hexan-3-amine (PubChem CID 175120215) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;hexan-3-amine.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;hexan-3-amine
PubChem CID175120215
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namecyclohexa-3,5-diene-1,2-dione;hexan-3-amine
SMILESCCCC(N)CC.O=C1C=CC=CC1=O
InChIInChI=1S/C6H15N.C6H4O2/c1-3-5-6(7)4-2;7-5-3-1-2-4-6(5)8/h6H,3-5,7H2,1-2H3;1-4H
InChIKeyIEBRCWNHCRKCQU-UHFFFAOYSA-N
XLogP1.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;hexan-3-amine?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;hexan-3-amine (CID 175120215) is cyclohexa-3,5-diene-1,2-dione;hexan-3-amine.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;hexan-3-amine?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;hexan-3-amine is CCCC(N)CC.O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;hexan-3-amine?
The InChIKey is IEBRCWNHCRKCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H4O2/c1-3-5-6(7)4-2;7-5-3-1-2-4-6(5)8/h6H,3-5,7H2,1-2H3;1-4H.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;hexan-3-amine?
cyclohexa-3,5-diene-1,2-dione;hexan-3-amine has a molecular weight of 209.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione;hexan-3-amine is sourced from PubChem (CID 175120215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).