1-N-methylcyclobuta-1,2-diene-1,3-diamine

C5H8N2 — CID 176526021

IUPAC1-N-methylcyclobuta-1,2-diene-1,3-diamine
SMILESCNC1=C=C(N)C1
InChIInChI=1S/C5H8N2/c1-7-5-2-4(6)3-5/h7H,2,6H2,1H3
InChIKeyXMCWIBHPSIBHTN-UHFFFAOYSA-N
MW96.13 g/mol
LogP-0.07
Rot. Bonds1

About 1-N-methylcyclobuta-1,2-diene-1,3-diamine

1-N-methylcyclobuta-1,2-diene-1,3-diamine (PubChem CID 176526021) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 1-N-methylcyclobuta-1,2-diene-1,3-diamine.

Molecular Properties

Compound Name1-N-methylcyclobuta-1,2-diene-1,3-diamine
PubChem CID176526021
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name1-N-methylcyclobuta-1,2-diene-1,3-diamine
SMILESCNC1=C=C(N)C1
InChIInChI=1S/C5H8N2/c1-7-5-2-4(6)3-5/h7H,2,6H2,1H3
InChIKeyXMCWIBHPSIBHTN-UHFFFAOYSA-N
XLogP-0.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-methylcyclobuta-1,2-diene-1,3-diamine?
The IUPAC name of 1-N-methylcyclobuta-1,2-diene-1,3-diamine (CID 176526021) is 1-N-methylcyclobuta-1,2-diene-1,3-diamine.
What is the SMILES notation for 1-N-methylcyclobuta-1,2-diene-1,3-diamine?
The canonical SMILES for 1-N-methylcyclobuta-1,2-diene-1,3-diamine is CNC1=C=C(N)C1.
What is the InChIKey of 1-N-methylcyclobuta-1,2-diene-1,3-diamine?
The InChIKey is XMCWIBHPSIBHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-7-5-2-4(6)3-5/h7H,2,6H2,1H3.
What are the key properties of 1-N-methylcyclobuta-1,2-diene-1,3-diamine?
1-N-methylcyclobuta-1,2-diene-1,3-diamine has a molecular weight of 96.13 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methylcyclobuta-1,2-diene-1,3-diamine is sourced from PubChem (CID 176526021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).