cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine

C9H9NO2 — CID 146317634

IUPACcyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine
SMILESC#CCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H5N/c7-5-1-2-6(8)4-3-5;1-2-3-4/h1-4H;1H,3-4H2
InChIKeyNEJGKYYQAZBJQQ-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.17
Rot. Bonds

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

cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine (PubChem CID 146317634) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine
PubChem CID146317634
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namecyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine
SMILESC#CCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H5N/c7-5-1-2-6(8)4-3-5;1-2-3-4/h1-4H;1H,3-4H2
InChIKeyNEJGKYYQAZBJQQ-UHFFFAOYSA-N
XLogP-0.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine (CID 146317634) is cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine is C#CCN.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine?
The InChIKey is NEJGKYYQAZBJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H5N/c7-5-1-2-6(8)4-3-5;1-2-3-4/h1-4H;1H,3-4H2.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine?
cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine has a molecular weight of 163.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine is sourced from PubChem (CID 146317634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).