(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine

C14H11BrClNO — CID 135040548

IUPAC(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)N[C@H](c1ccc(Br)cc1)CO2
InChIInChI=1S/C14H11BrClNO/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,17H,8H2/t13-/m0/s1
InChIKeyDTKDPRJMKOPAKT-ZDUSSCGKSA-N
MW324.61 g/mol
LogP4.65
Rot. Bonds1

About (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine

(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 135040548) has the molecular formula C14H11BrClNO and a molecular weight of 324.61 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID135040548
Molecular FormulaC14H11BrClNO
Molecular Weight324.61 g/mol
Exact Mass322.97
IUPAC Name(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)N[C@H](c1ccc(Br)cc1)CO2
InChIInChI=1S/C14H11BrClNO/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,17H,8H2/t13-/m0/s1
InChIKeyDTKDPRJMKOPAKT-ZDUSSCGKSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine (CID 135040548) is (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine is Clc1ccc2c(c1)N[C@H](c1ccc(Br)cc1)CO2.
What is the InChIKey of (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DTKDPRJMKOPAKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrClNO/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,17H,8H2/t13-/m0/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine?
(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 324.61 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 135040548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).