3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione

C9H14N2O2 — CID 139376656

IUPAC3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCCCN)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11-5-3-2-4-10/h11H,2-5,10H2,1H3
InChIKeyWGBPLEDHMAWCFA-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.26
Rot. Bonds5

About 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione

3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376656) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376656
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCCCN)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11-5-3-2-4-10/h11H,2-5,10H2,1H3
InChIKeyWGBPLEDHMAWCFA-UHFFFAOYSA-N
XLogP-0.26
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione (CID 139376656) is 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione is Cc1c(NCCCCN)c(=O)c1=O.
What is the InChIKey of 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is WGBPLEDHMAWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11-5-3-2-4-10/h11H,2-5,10H2,1H3.
What are the key properties of 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione?
3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).