cyclohexa-3,5-diene-1,2-dione;heptan-4-amine

C13H21NO2 — CID 175116281

IUPACcyclohexa-3,5-diene-1,2-dione;heptan-4-amine
SMILESCCCC(N)CCC.O=C1C=CC=CC1=O
InChIInChI=1S/C7H17N.C6H4O2/c1-3-5-7(8)6-4-2;7-5-3-1-2-4-6(5)8/h7H,3-6,8H2,1-2H3;1-4H
InChIKeyKWYFPIXBCUIMLJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.16
Rot. Bonds4

About cyclohexa-3,5-diene-1,2-dione;heptan-4-amine

cyclohexa-3,5-diene-1,2-dione;heptan-4-amine (PubChem CID 175116281) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;heptan-4-amine.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;heptan-4-amine
PubChem CID175116281
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclohexa-3,5-diene-1,2-dione;heptan-4-amine
SMILESCCCC(N)CCC.O=C1C=CC=CC1=O
InChIInChI=1S/C7H17N.C6H4O2/c1-3-5-7(8)6-4-2;7-5-3-1-2-4-6(5)8/h7H,3-6,8H2,1-2H3;1-4H
InChIKeyKWYFPIXBCUIMLJ-UHFFFAOYSA-N
XLogP2.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.16
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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Related Compounds

cyclohexa-3,5-diene-1,2-dione;hexan-3-amine
CID 175120215
azane;heptan-4-amine
CID 118430725
(4R)-tridecan-4-amine
CID 150614684
1-iodohexan-3-amine
CID 126638870
(3R)-1-phenylhexan-3-amine
CID 66612996
ethane;hexan-3-amine
CID 143616305
heptane-1,4-diamine
CID 18547393
tetradecane-3,11-diamine
CID 170279817
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
decan-4-amine;hydrochloride
CID 87728109
4-pentan-2-ylcyclohexa-3,5-diene-1,2-dione
CID 138747870

Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione;heptan-4-amine?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;heptan-4-amine (CID 175116281) is cyclohexa-3,5-diene-1,2-dione;heptan-4-amine.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;heptan-4-amine?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;heptan-4-amine is CCCC(N)CCC.O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;heptan-4-amine?
The InChIKey is KWYFPIXBCUIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C6H4O2/c1-3-5-7(8)6-4-2;7-5-3-1-2-4-6(5)8/h7H,3-6,8H2,1-2H3;1-4H.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;heptan-4-amine?
cyclohexa-3,5-diene-1,2-dione;heptan-4-amine has a molecular weight of 223.32 g/mol, XLogP of 2.16, 4 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;heptan-4-amine is sourced from PubChem (CID 175116281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).