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

C11H13ClN2O4 — CID 113464825

IUPAC5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESC=C(Cl)CNC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H13ClN2O4/c1-6(12)4-13-11(17)14-5-8-3-9(10(15)16)7(2)18-8/h3H,1,4-5H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyDQJMZIIWYYJBHR-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.84
Rot. Bonds5

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

5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 113464825) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID113464825
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESC=C(Cl)CNC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H13ClN2O4/c1-6(12)4-13-11(17)14-5-8-3-9(10(15)16)7(2)18-8/h3H,1,4-5H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyDQJMZIIWYYJBHR-UHFFFAOYSA-N
XLogP1.84
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 115408082
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
CID 61025083
2-methyl-5-[(pyridin-2-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61189375
2-methyl-5-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 63826285
5-[(cyclohexylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61199346
5-[[(4-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024175
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 106216118
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 113464825) is 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is C=C(Cl)CNC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is DQJMZIIWYYJBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-6(12)4-13-11(17)14-5-8-3-9(10(15)16)7(2)18-8/h3H,1,4-5H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 272.69 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 113464825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).