2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid

C10H11NO4 — CID 61025083

IUPAC2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
SMILESC=CC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C10H11NO4/c1-3-9(12)11-5-7-4-8(10(13)14)6(2)15-7/h3-4H,1,5H2,2H3,(H,11,12)(H,13,14)
InChIKeyPDXXHALRSOHDQX-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid (PubChem CID 61025083) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
PubChem CID61025083
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
SMILESC=CC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C10H11NO4/c1-3-9(12)11-5-7-4-8(10(13)14)6(2)15-7/h3-4H,1,5H2,2H3,(H,11,12)(H,13,14)
InChIKeyPDXXHALRSOHDQX-UHFFFAOYSA-N
XLogP1.09
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113464825
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
5-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024303
5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 115408082
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
5-[[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226259
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
5-[[(2-cyclopentylacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid (CID 61025083) is 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid is C=CC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid?
The InChIKey is PDXXHALRSOHDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-3-9(12)11-5-7-4-8(10(13)14)6(2)15-7/h3-4H,1,5H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61025083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).