[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol

C13H16ClNO3 — CID 164871391

IUPAC[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol
SMILESOC[C@H]1C[C@@H](N2CCOc3cc(Cl)ccc32)CO1
InChIInChI=1S/C13H16ClNO3/c14-9-1-2-12-13(5-9)17-4-3-15(12)10-6-11(7-16)18-8-10/h1-2,5,10-11,16H,3-4,6-8H2/t10-,11-/m1/s1
InChIKeyTVVQHQWDEUEGAC-GHMZBOCLSA-N
MW269.73 g/mol
LogP1.69
Rot. Bonds2

About [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol

[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol (PubChem CID 164871391) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol
PubChem CID164871391
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol
SMILESOC[C@H]1C[C@@H](N2CCOc3cc(Cl)ccc32)CO1
InChIInChI=1S/C13H16ClNO3/c14-9-1-2-12-13(5-9)17-4-3-15(12)10-6-11(7-16)18-8-10/h1-2,5,10-11,16H,3-4,6-8H2/t10-,11-/m1/s1
InChIKeyTVVQHQWDEUEGAC-GHMZBOCLSA-N
XLogP1.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol?
The IUPAC name of [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol (CID 164871391) is [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol?
The canonical SMILES for [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol is OC[C@H]1C[C@@H](N2CCOc3cc(Cl)ccc32)CO1.
What is the InChIKey of [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol?
The InChIKey is TVVQHQWDEUEGAC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-9-1-2-12-13(5-9)17-4-3-15(12)10-6-11(7-16)18-8-10/h1-2,5,10-11,16H,3-4,6-8H2/t10-,11-/m1/s1.
What are the key properties of [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol?
[(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol has a molecular weight of 269.73 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 164871391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).