5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid

C13H15ClN2O4 — CID 114618222

IUPAC5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
SMILESC=C(C)CNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-7(2)6-15-13(19)16-10-5-11(20-3)8(12(17)18)4-9(10)14/h4-5H,1,6H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWHXDZTGLKPIQFL-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.74
Rot. Bonds5

About 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid

5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid (PubChem CID 114618222) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
PubChem CID114618222
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
SMILESC=C(C)CNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-7(2)6-15-13(19)16-10-5-11(20-3)8(12(17)18)4-9(10)14/h4-5H,1,6H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWHXDZTGLKPIQFL-UHFFFAOYSA-N
XLogP2.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79264721
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79271305
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid (CID 114618222) is 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid is C=C(C)CNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
The InChIKey is WHXDZTGLKPIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-7(2)6-15-13(19)16-10-5-11(20-3)8(12(17)18)4-9(10)14/h4-5H,1,6H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid?
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114618222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).