5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid

C13H16N2O3 — CID 63116559

IUPAC5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid
SMILESCC1CC1C(=O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-7-5-9(7)12(16)15(2)11-4-3-8(14)6-10(11)13(17)18/h3-4,6-7,9H,5,14H2,1-2H3,(H,17,18)
InChIKeyRLCPXRRHHOTPKH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.59
Rot. Bonds3

About 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid

5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid (PubChem CID 63116559) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid
PubChem CID63116559
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid
SMILESCC1CC1C(=O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-7-5-9(7)12(16)15(2)11-4-3-8(14)6-10(11)13(17)18/h3-4,6-7,9H,5,14H2,1-2H3,(H,17,18)
InChIKeyRLCPXRRHHOTPKH-UHFFFAOYSA-N
XLogP1.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid (CID 63116559) is 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid is CC1CC1C(=O)N(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid?
The InChIKey is RLCPXRRHHOTPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7-5-9(7)12(16)15(2)11-4-3-8(14)6-10(11)13(17)18/h3-4,6-7,9H,5,14H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid?
5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 63116559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).