7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine

C11H15NO2 — CID 143588706

IUPAC7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine
SMILESCCc1ccc2c(c1)N(C)COCO2
InChIInChI=1S/C11H15NO2/c1-3-9-4-5-11-10(6-9)12(2)7-13-8-14-11/h4-6H,3,7-8H2,1-2H3
InChIKeyAVNTZGCEFIYALL-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.01
Rot. Bonds1

About 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine

7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine (PubChem CID 143588706) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine.

Molecular Properties

Compound Name7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine
PubChem CID143588706
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine
SMILESCCc1ccc2c(c1)N(C)COCO2
InChIInChI=1S/C11H15NO2/c1-3-9-4-5-11-10(6-9)12(2)7-13-8-14-11/h4-6H,3,7-8H2,1-2H3
InChIKeyAVNTZGCEFIYALL-UHFFFAOYSA-N
XLogP2.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)methanamine
CID 84620756
6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619871
(6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
CID 82276463
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
7,21,29,43-tetraethyl-3,25-dimethyl-11,14,17,33,36,39-hexaoxa-3,25-diazapentacyclo[38.4.0.05,10.018,23.027,32]tetratetraconta-1(40),5(10),6,8,18(23),19,21,27(32),28,30,41,43-dodecaene
CID 101240085
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-propan-2-yl-1,3-benzodioxole
CID 162748786
(1-methyl-2,4-dihydro-3,1-benzoxazin-6-yl)methanamine
CID 118056255
2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82142287
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine?
The IUPAC name of 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine (CID 143588706) is 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine.
What is the SMILES notation for 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine?
The canonical SMILES for 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine is CCc1ccc2c(c1)N(C)COCO2.
What is the InChIKey of 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine?
The InChIKey is AVNTZGCEFIYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9-4-5-11-10(6-9)12(2)7-13-8-14-11/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine?
7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine has a molecular weight of 193.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine is sourced from PubChem (CID 143588706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).