bis(4-aminophenyl) carbonate

C13H12N2O3 — CID 29555

IUPACbis(4-aminophenyl) carbonate
SMILESNc1ccc(OC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C13H12N2O3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,14-15H2
InChIKeyJBBBDGJYVDMMMN-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.43
Rot. Bonds2

About bis(4-aminophenyl) carbonate

bis(4-aminophenyl) carbonate (PubChem CID 29555) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is bis(4-aminophenyl) carbonate.

Molecular Properties

Compound Namebis(4-aminophenyl) carbonate
PubChem CID29555
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namebis(4-aminophenyl) carbonate
SMILESNc1ccc(OC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C13H12N2O3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,14-15H2
InChIKeyJBBBDGJYVDMMMN-UHFFFAOYSA-N
XLogP2.43
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminophenyl) carbonate?
The IUPAC name of bis(4-aminophenyl) carbonate (CID 29555) is bis(4-aminophenyl) carbonate.
What is the SMILES notation for bis(4-aminophenyl) carbonate?
The canonical SMILES for bis(4-aminophenyl) carbonate is Nc1ccc(OC(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of bis(4-aminophenyl) carbonate?
The InChIKey is JBBBDGJYVDMMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,14-15H2.
What are the key properties of bis(4-aminophenyl) carbonate?
bis(4-aminophenyl) carbonate has a molecular weight of 244.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminophenyl) carbonate is sourced from PubChem (CID 29555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).