(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate

C13H13N3O4 — CID 57177041

IUPAC(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ncn2c1COc1cc(N)ccc1-2
InChIInChI=1S/C13H13N3O4/c1-2-18-13(17)20-12-10-6-19-11-5-8(14)3-4-9(11)16(10)7-15-12/h3-5,7H,2,6,14H2,1H3
InChIKeyLCPHGEGTHMSHJW-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.88
Rot. Bonds2

About (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate

(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate (PubChem CID 57177041) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate.

Molecular Properties

Compound Name(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate
PubChem CID57177041
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1ncn2c1COc1cc(N)ccc1-2
InChIInChI=1S/C13H13N3O4/c1-2-18-13(17)20-12-10-6-19-11-5-8(14)3-4-9(11)16(10)7-15-12/h3-5,7H,2,6,14H2,1H3
InChIKeyLCPHGEGTHMSHJW-UHFFFAOYSA-N
XLogP1.88
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate?
The IUPAC name of (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate (CID 57177041) is (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate.
What is the SMILES notation for (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate?
The canonical SMILES for (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate is CCOC(=O)Oc1ncn2c1COc1cc(N)ccc1-2.
What is the InChIKey of (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate?
The InChIKey is LCPHGEGTHMSHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-18-13(17)20-12-10-6-19-11-5-8(14)3-4-9(11)16(10)7-15-12/h3-5,7H,2,6,14H2,1H3.
What are the key properties of (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate?
(7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate has a molecular weight of 275.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl) ethyl carbonate is sourced from PubChem (CID 57177041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).