3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

C12H12N2O — CID 116837233

IUPAC3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NC(c1cc[nH]c1)CO2
InChIInChI=1S/C12H12N2O/c1-2-4-12-10(3-1)14-11(8-15-12)9-5-6-13-7-9/h1-7,11,13-14H,8H2
InChIKeyGBBUVIDSPUADEB-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.56
Rot. Bonds1

About 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837233) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837233
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NC(c1cc[nH]c1)CO2
InChIInChI=1S/C12H12N2O/c1-2-4-12-10(3-1)14-11(8-15-12)9-5-6-13-7-9/h1-7,11,13-14H,8H2
InChIKeyGBBUVIDSPUADEB-UHFFFAOYSA-N
XLogP2.56
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116837233) is 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2c(c1)NC(c1cc[nH]c1)CO2.
What is the InChIKey of 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GBBUVIDSPUADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-4-12-10(3-1)14-11(8-15-12)9-5-6-13-7-9/h1-7,11,13-14H,8H2.
What are the key properties of 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 200.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).