butan-1-amine;cyclohexa-2,5-diene-1,4-dione

C10H15NO2 — CID 174920366

IUPACbutan-1-amine;cyclohexa-2,5-diene-1,4-dione
SMILESCCCCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-2-3-4-5/h1-4H;2-5H2,1H3
InChIKeyRIIQOSISQVWWQM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.00
Rot. Bonds2

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

butan-1-amine;cyclohexa-2,5-diene-1,4-dione (PubChem CID 174920366) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is butan-1-amine;cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namebutan-1-amine;cyclohexa-2,5-diene-1,4-dione
PubChem CID174920366
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namebutan-1-amine;cyclohexa-2,5-diene-1,4-dione
SMILESCCCCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-2-3-4-5/h1-4H;2-5H2,1H3
InChIKeyRIIQOSISQVWWQM-UHFFFAOYSA-N
XLogP1.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetylallylamin
CID 57281175
4-(2-Aminoethyl)-4-fluorocyclohexa-2,5-dien-1-one
CID 101782976
(Z)-hex-3-ene-2,5-dione;methanamine
CID 54388275
Cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
CID 67781833
(E)-7-aminooct-3-en-2-one
CID 88958565
(Z)-7-aminohept-3-ene-2,5-dione
CID 89533731
(E)-6-aminohex-3-en-2-one
CID 118271956
(E)-5-aminopent-3-en-2-one;ethane
CID 144571831
(3E)-5-aminopent-3-en-2-one
CID 144571832
Cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine
CID 146317634
(Z)-5-aminopent-3-en-2-one
CID 148418262
Cyclohexa-2,5-diene-1,4-dione;ethanamine
CID 156272940

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of butan-1-amine;cyclohexa-2,5-diene-1,4-dione (CID 174920366) is butan-1-amine;cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for butan-1-amine;cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for butan-1-amine;cyclohexa-2,5-diene-1,4-dione is CCCCN.O=C1C=CC(=O)C=C1.
What is the InChIKey of butan-1-amine;cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RIIQOSISQVWWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-2-3-4-5/h1-4H;2-5H2,1H3.
What are the key properties of butan-1-amine;cyclohexa-2,5-diene-1,4-dione?
butan-1-amine;cyclohexa-2,5-diene-1,4-dione has a molecular weight of 181.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174920366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).