(2-methylphenyl) 2-aminofuran-3-carboxylate

C12H11NO3 — CID 117213320

IUPAC(2-methylphenyl) 2-aminofuran-3-carboxylate
SMILESCc1ccccc1OC(=O)c1ccoc1N
InChIInChI=1S/C12H11NO3/c1-8-4-2-3-5-10(8)16-12(14)9-6-7-15-11(9)13/h2-7H,13H2,1H3
InChIKeyYCQFQHGXFDWYHM-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.39
Rot. Bonds2

About (2-methylphenyl) 2-aminofuran-3-carboxylate

(2-methylphenyl) 2-aminofuran-3-carboxylate (PubChem CID 117213320) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2-methylphenyl) 2-aminofuran-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 2-aminofuran-3-carboxylate
PubChem CID117213320
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(2-methylphenyl) 2-aminofuran-3-carboxylate
SMILESCc1ccccc1OC(=O)c1ccoc1N
InChIInChI=1S/C12H11NO3/c1-8-4-2-3-5-10(8)16-12(14)9-6-7-15-11(9)13/h2-7H,13H2,1H3
InChIKeyYCQFQHGXFDWYHM-UHFFFAOYSA-N
XLogP2.39
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2,3-dihydroxybenzoate
CID 69026633
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
(2-methylphenyl) 2-amino-1-ethylpyrrole-3-carboxylate
CID 117213805
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(2-methylphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2457678
2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-aminofuran-3-carboxylate?
The IUPAC name of (2-methylphenyl) 2-aminofuran-3-carboxylate (CID 117213320) is (2-methylphenyl) 2-aminofuran-3-carboxylate.
What is the SMILES notation for (2-methylphenyl) 2-aminofuran-3-carboxylate?
The canonical SMILES for (2-methylphenyl) 2-aminofuran-3-carboxylate is Cc1ccccc1OC(=O)c1ccoc1N.
What is the InChIKey of (2-methylphenyl) 2-aminofuran-3-carboxylate?
The InChIKey is YCQFQHGXFDWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-4-2-3-5-10(8)16-12(14)9-6-7-15-11(9)13/h2-7H,13H2,1H3.
What are the key properties of (2-methylphenyl) 2-aminofuran-3-carboxylate?
(2-methylphenyl) 2-aminofuran-3-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-aminofuran-3-carboxylate is sourced from PubChem (CID 117213320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).