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

C10H15NO2 — CID 175354120

IUPACbutan-2-amine;cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)N.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-3-4(2)5/h1-4H;4H,3,5H2,1-2H3
InChIKeyJIWCVFZPTFSTFQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.99
Rot. Bonds1

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

butan-2-amine;cyclohexa-2,5-diene-1,4-dione (PubChem CID 175354120) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is butan-2-amine;cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namebutan-2-amine;cyclohexa-2,5-diene-1,4-dione
PubChem CID175354120
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namebutan-2-amine;cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)N.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-3-4(2)5/h1-4H;4H,3,5H2,1-2H3
InChIKeyJIWCVFZPTFSTFQ-UHFFFAOYSA-N
XLogP0.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.99
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

4-Aminocyclohexa-2,5-dien-1-one
CID 172407955
CID 19779201
CID 19779201
Cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
CID 67781833
(E)-7-aminooct-3-en-2-one
CID 88958565
(E)-6-aminohex-3-en-2-one
CID 118271956
5-Aminohex-3-en-2-one
CID 123566124
(E)-6-aminohept-4-en-3-one
CID 142482515
(E)-5-aminohex-3-en-2-one
CID 146289767
Cyclohexa-2,5-diene-1,4-dione;ethanamine
CID 156272940
Cyclohexa-2,5-diene-1,4-dione;methanamine
CID 160145727
4-(Propan-2-ylamino)cyclohexa-2,5-dien-1-one
CID 172263868
4-(Methylamino)cyclohexa-2,5-dien-1-one
CID 172263871

Frequently Asked Questions

What is the IUPAC name of butan-2-amine;cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of butan-2-amine;cyclohexa-2,5-diene-1,4-dione (CID 175354120) is butan-2-amine;cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for butan-2-amine;cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for butan-2-amine;cyclohexa-2,5-diene-1,4-dione is CCC(C)N.O=C1C=CC(=O)C=C1.
What is the InChIKey of butan-2-amine;cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JIWCVFZPTFSTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C4H11N/c7-5-1-2-6(8)4-3-5;1-3-4(2)5/h1-4H;4H,3,5H2,1-2H3.
What are the key properties of butan-2-amine;cyclohexa-2,5-diene-1,4-dione?
butan-2-amine;cyclohexa-2,5-diene-1,4-dione has a molecular weight of 181.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-amine;cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175354120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).