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

C12H13ClO3 — CID 102198272

IUPACmethyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC(=O)CC1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO3/c1-15-12(14)5-8-4-9-6-10(13)2-3-11(9)16-7-8/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVDLAPKQOTAJIFZ-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.45
Rot. Bonds2

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

methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate (PubChem CID 102198272) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
PubChem CID102198272
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC(=O)CC1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO3/c1-15-12(14)5-8-4-9-6-10(13)2-3-11(9)16-7-8/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVDLAPKQOTAJIFZ-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 54031380
methyl 2-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]acetate
CID 58339756
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
2-methoxyethyl 2-(3,4-dihydro-2H-chromen-3-yl)acetate
CID 142636437
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
CID 66391222
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate (CID 102198272) is methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate is COC(=O)CC1COc2ccc(Cl)cc2C1.
What is the InChIKey of methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate?
The InChIKey is VDLAPKQOTAJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-15-12(14)5-8-4-9-6-10(13)2-3-11(9)16-7-8/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate?
methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate has a molecular weight of 240.69 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate is sourced from PubChem (CID 102198272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).