cyclohexa-2,4-diene-1,1,4-triamine

C6H11N3 — CID 67421268

IUPACcyclohexa-2,4-diene-1,1,4-triamine
SMILESNC1=CCC(N)(N)C=C1
InChIInChI=1S/C6H11N3/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,7-9H2
InChIKeyYLTCOFSQYVUVEC-UHFFFAOYSA-N
MW125.17 g/mol
LogP-0.60
Rot. Bonds

About cyclohexa-2,4-diene-1,1,4-triamine

cyclohexa-2,4-diene-1,1,4-triamine (PubChem CID 67421268) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1,1,4-triamine.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1,1,4-triamine
PubChem CID67421268
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Namecyclohexa-2,4-diene-1,1,4-triamine
SMILESNC1=CCC(N)(N)C=C1
InChIInChI=1S/C6H11N3/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,7-9H2
InChIKeyYLTCOFSQYVUVEC-UHFFFAOYSA-N
XLogP-0.60
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1,1,4-triamine?
The IUPAC name of cyclohexa-2,4-diene-1,1,4-triamine (CID 67421268) is cyclohexa-2,4-diene-1,1,4-triamine.
What is the SMILES notation for cyclohexa-2,4-diene-1,1,4-triamine?
The canonical SMILES for cyclohexa-2,4-diene-1,1,4-triamine is NC1=CCC(N)(N)C=C1.
What is the InChIKey of cyclohexa-2,4-diene-1,1,4-triamine?
The InChIKey is YLTCOFSQYVUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,7-9H2.
What are the key properties of cyclohexa-2,4-diene-1,1,4-triamine?
cyclohexa-2,4-diene-1,1,4-triamine has a molecular weight of 125.17 g/mol, XLogP of -0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1,1,4-triamine is sourced from PubChem (CID 67421268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).