3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione

C14H15N3O2 — CID 58686211

IUPAC3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESNCc1ccc2c(c1)C(Nc1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C14H15N3O2/c15-6-7-1-2-8-3-4-10(9(8)5-7)17-12-11(16)13(18)14(12)19/h1-2,5,10,17H,3-4,6,15-16H2
InChIKeyMSNXHZIUDMFIAS-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.42
Rot. Bonds3

About 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione

3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 58686211) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID58686211
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione
SMILESNCc1ccc2c(c1)C(Nc1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C14H15N3O2/c15-6-7-1-2-8-3-4-10(9(8)5-7)17-12-11(16)13(18)14(12)19/h1-2,5,10,17H,3-4,6,15-16H2
InChIKeyMSNXHZIUDMFIAS-UHFFFAOYSA-N
XLogP0.42
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione (CID 58686211) is 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione is NCc1ccc2c(c1)C(Nc1c(N)c(=O)c1=O)CC2.
What is the InChIKey of 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is MSNXHZIUDMFIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-6-7-1-2-8-3-4-10(9(8)5-7)17-12-11(16)13(18)14(12)19/h1-2,5,10,17H,3-4,6,15-16H2.
What are the key properties of 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 257.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[6-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58686211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).