7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine

C12H16ClNO2 — CID 81430030

IUPAC7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)OCC1CNc2ccc(Cl)cc2O1
InChIInChI=1S/C12H16ClNO2/c1-8(2)15-7-10-6-14-11-4-3-9(13)5-12(11)16-10/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyDNXBARMRXQVCET-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.94
Rot. Bonds3

About 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine

7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81430030) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81430030
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)OCC1CNc2ccc(Cl)cc2O1
InChIInChI=1S/C12H16ClNO2/c1-8(2)15-7-10-6-14-11-4-3-9(13)5-12(11)16-10/h3-5,8,10,14H,6-7H2,1-2H3
InChIKeyDNXBARMRXQVCET-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81430030) is 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)OCC1CNc2ccc(Cl)cc2O1.
What is the InChIKey of 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DNXBARMRXQVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)15-7-10-6-14-11-4-3-9(13)5-12(11)16-10/h3-5,8,10,14H,6-7H2,1-2H3.
What are the key properties of 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine?
7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 241.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(propan-2-yloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81430030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).