3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione

C12H10N2O3 — CID 87748176

IUPAC3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(Cc2ccc3c(c2)NCO3)c(=O)c1=O
InChIInChI=1S/C12H10N2O3/c13-10-7(11(15)12(10)16)3-6-1-2-9-8(4-6)14-5-17-9/h1-2,4,14H,3,5,13H2
InChIKeyUFYREWNATVGQJK-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.22
Rot. Bonds2

About 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione

3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione (PubChem CID 87748176) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione
PubChem CID87748176
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione
SMILESNc1c(Cc2ccc3c(c2)NCO3)c(=O)c1=O
InChIInChI=1S/C12H10N2O3/c13-10-7(11(15)12(10)16)3-6-1-2-9-8(4-6)14-5-17-9/h1-2,4,14H,3,5,13H2
InChIKeyUFYREWNATVGQJK-UHFFFAOYSA-N
XLogP0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
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-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione (CID 87748176) is 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione is Nc1c(Cc2ccc3c(c2)NCO3)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione?
The InChIKey is UFYREWNATVGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-10-7(11(15)12(10)16)3-6-1-2-9-8(4-6)14-5-17-9/h1-2,4,14H,3,5,13H2.
What are the key properties of 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione?
3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione has a molecular weight of 230.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydro-1,3-benzoxazol-5-ylmethyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87748176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).