methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate

C10H8Cl2O3 — CID 131724883

IUPACmethyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@H](Cl)[C@@H]2Cl
InChIInChI=1S/C10H8Cl2O3/c1-14-10(13)5-2-3-6-7(4-5)15-9(12)8(6)11/h2-4,8-9H,1H3/t8-,9-/m1/s1
InChIKeyIKCRVOFAKQFICG-RKDXNWHRSA-N
MW247.08 g/mol
LogP2.71
Rot. Bonds1

About methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate

methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 131724883) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID131724883
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Namemethyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@H](Cl)[C@@H]2Cl
InChIInChI=1S/C10H8Cl2O3/c1-14-10(13)5-2-3-6-7(4-5)15-9(12)8(6)11/h2-4,8-9H,1H3/t8-,9-/m1/s1
InChIKeyIKCRVOFAKQFICG-RKDXNWHRSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
CID 23332925
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate
CID 140757529
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate (CID 131724883) is methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate is COC(=O)c1ccc2c(c1)O[C@@H](Cl)[C@@H]2Cl.
What is the InChIKey of methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is IKCRVOFAKQFICG-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-14-10(13)5-2-3-6-7(4-5)15-9(12)8(6)11/h2-4,8-9H,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate?
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 247.08 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 131724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).