methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

C11H12ClNO3 — CID 59367933

IUPACmethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
SMILESCOC(=O)CC1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C11H12ClNO3/c1-15-11(14)5-8-6-13-9-4-7(12)2-3-10(9)16-8/h2-4,8,13H,5-6H2,1H3
InChIKeyXTHUQHNEXJOFBX-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate (PubChem CID 59367933) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
PubChem CID59367933
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
SMILESCOC(=O)CC1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C11H12ClNO3/c1-15-11(14)5-8-6-13-9-4-7(12)2-3-10(9)16-8/h2-4,8,13H,5-6H2,1H3
InChIKeyXTHUQHNEXJOFBX-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
CID 1485704
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 82720880
methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 126662488
methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 129306837
2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]acetic acid
CID 82261894
1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
CID 59058792
methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
CID 102198272
1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-morpholin-4-ylethanone
CID 82260983
(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanone
CID 82341426
methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 129306822
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate (CID 59367933) is methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate is COC(=O)CC1CNc2cc(Cl)ccc2O1.
What is the InChIKey of methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is XTHUQHNEXJOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-15-11(14)5-8-6-13-9-4-7(12)2-3-10(9)16-8/h2-4,8,13H,5-6H2,1H3.
What are the key properties of methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 241.67 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 59367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).