4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid

C13H11NO5 — CID 107264605

IUPAC4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1occc1C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H11NO5/c1-7-9(4-5-19-7)12(16)14-10-6-8(13(17)18)2-3-11(10)15/h2-6,15H,1H3,(H,14,16)(H,17,18)
InChIKeyCMEKGRJLDSDABU-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.24
Rot. Bonds3

About 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid

4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid (PubChem CID 107264605) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid
PubChem CID107264605
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1occc1C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H11NO5/c1-7-9(4-5-19-7)12(16)14-10-6-8(13(17)18)2-3-11(10)15/h2-6,15H,1H3,(H,14,16)(H,17,18)
InChIKeyCMEKGRJLDSDABU-UHFFFAOYSA-N
XLogP2.24
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 107670939
N-[3-hydroxy-4-[(4-methylbenzoyl)amino]phenyl]-2-methylfuran-3-carboxamide
CID 17359026
3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264647
3-[(2-benzoylbenzoyl)amino]-4-hydroxybenzoic acid
CID 108753900
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705
3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
CID 107938407
4-chloro-3-[(2-chlorofuran-3-carbonyl)amino]benzoic acid
CID 106683323
1-N',4-N'-bis(2-methylfuran-3-carbonyl)benzene-1,4-dicarbohydrazide
CID 1011836
[2-[(2-methylfuran-3-carbonyl)amino]phenyl]boronic acid
CID 58664593
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992
3-[(2,3-dichlorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264731
3-[(3,5-difluorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264829

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid (CID 107264605) is 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid is Cc1occc1C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid?
The InChIKey is CMEKGRJLDSDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7-9(4-5-19-7)12(16)14-10-6-8(13(17)18)2-3-11(10)15/h2-6,15H,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid?
4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid has a molecular weight of 261.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-methylfuran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107264605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).