methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate

C10H8ClNO3 — CID 614424

IUPACmethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Cl)cc2c1N
InChIInChI=1S/C10H8ClNO3/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4H,12H2,1H3
InChIKeyXYNXXUPOYQPUJY-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.45
Rot. Bonds1

About methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate

methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate (PubChem CID 614424) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
PubChem CID614424
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Namemethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(Cl)cc2c1N
InChIInChI=1S/C10H8ClNO3/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4H,12H2,1H3
InChIKeyXYNXXUPOYQPUJY-UHFFFAOYSA-N
XLogP2.45
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-aminobenzofuran-2-carboxylate
CID 2063537
3-(Acetylamino)-5-chloro-1-benzofuran-2-carboxamide
CID 739882
3-Amino-5-chloro-1-benzofuran-2-carboxamide
CID 610852
(3-Amino-1-benzofuran-2-yl)(4-chlorophenyl)methanone
CID 623089
Ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 687120
2-methyl-4H-[1]benzofuro[3,2-d][1,3]oxazin-4-one
CID 647478
1-(3-Amino-1-benzofuran-2-yl)ethanone
CID 654095
Methyl 3-amino-1-benzofuran-2-carboxylate
CID 674268
Ethyl 3-amino-5-chlorobenzofuran-2-carboxylate
CID 617363
Methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate
CID 906295
Methyl 3-(acetylamino)-5-chloro-1-benzofuran-2-carboxylate
CID 798823
4-(3-Amino-5-chloro-benzofuran-2-yl)-4-oxo-butyric acid
CID 606732

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate (CID 614424) is methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(Cl)cc2c1N.
What is the InChIKey of methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is XYNXXUPOYQPUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4H,12H2,1H3.
What are the key properties of methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate?
methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 614424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).