(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C16H13BrClNO3 — CID 71846987

IUPAC(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CC(CO)Oc2ccccc21
InChIInChI=1S/C16H13BrClNO3/c17-10-5-6-13(18)12(7-10)16(21)19-8-11(9-20)22-15-4-2-1-3-14(15)19/h1-7,11,20H,8-9H2
InChIKeyBGIJXYPQJDKTTA-UHFFFAOYSA-N
MW382.64 g/mol
LogP3.50
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 71846987) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID71846987
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CC(CO)Oc2ccccc21
InChIInChI=1S/C16H13BrClNO3/c17-10-5-6-13(18)12(7-10)16(21)19-8-11(9-20)22-15-4-2-1-3-14(15)19/h1-7,11,20H,8-9H2
InChIKeyBGIJXYPQJDKTTA-UHFFFAOYSA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 71846987) is (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CC(CO)Oc2ccccc21.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is BGIJXYPQJDKTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c17-10-5-6-13(18)12(7-10)16(21)19-8-11(9-20)22-15-4-2-1-3-14(15)19/h1-7,11,20H,8-9H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 382.64 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 71846987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).