5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid

C7H9NO4 — CID 103282683

IUPAC5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNO)oc1C(=O)O
InChIInChI=1S/C7H9NO4/c1-4-2-5(3-8-11)12-6(4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10)
InChIKeyZYNJTCCJRGIIHA-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.77
Rot. Bonds3

About 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid

5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103282683) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103282683
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNO)oc1C(=O)O
InChIInChI=1S/C7H9NO4/c1-4-2-5(3-8-11)12-6(4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10)
InChIKeyZYNJTCCJRGIIHA-UHFFFAOYSA-N
XLogP0.77
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106149092
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324

Frequently Asked Questions

What is the IUPAC name of 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103282683) is 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNO)oc1C(=O)O.
What is the InChIKey of 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is ZYNJTCCJRGIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-4-2-5(3-8-11)12-6(4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10).
What are the key properties of 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103282683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).