5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid

C12H11NO3 — CID 141180065

IUPAC5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccc(N)cc2)cc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,13H2,1H3,(H,14,15)
InChIKeyVFNACSOZXJPEOV-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.54
Rot. Bonds2

About 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid

5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid (PubChem CID 141180065) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid
PubChem CID141180065
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccc(N)cc2)cc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,13H2,1H3,(H,14,15)
InChIKeyVFNACSOZXJPEOV-UHFFFAOYSA-N
XLogP2.54
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_C(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
CID 2794742
2-methyl-5-pyridin-3-ylfuran-3-carboxylic acid
CID 83597575
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243
1-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethanone
CID 23074393
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
N'-hydroxy-2-methyl-5-phenylfuran-3-carboximidamide
CID 126969675
(4-chlorophenyl)-(2-methyl-5-phenylfuran-3-yl)methanone
CID 10827816
2-methyl-5-phenylfuran-3-amine
CID 68824327
5-chloro-2-methylfuran-3-carboxylic acid
CID 18938015
2-methyl-5-phenyl-3-[(Z)-1-phenylprop-1-en-2-yl]furan
CID 173398472
N-(4-carbamoylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 17015561

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid (CID 141180065) is 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid is Cc1oc(-c2ccc(N)cc2)cc1C(=O)O.
What is the InChIKey of 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is VFNACSOZXJPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,13H2,1H3,(H,14,15).
What are the key properties of 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid?
5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 141180065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).