2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid

C18H15NO5 — CID 2982520

IUPAC2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H15NO5/c1-18(10-11-6-2-3-7-12(11)16(22)24-18)17(23)19-14-9-5-4-8-13(14)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyBJBBTJYRNGZMGF-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.50
Rot. Bonds3

About 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid

2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid (PubChem CID 2982520) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid
PubChem CID2982520
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H15NO5/c1-18(10-11-6-2-3-7-12(11)16(22)24-18)17(23)19-14-9-5-4-8-13(14)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21)
InChIKeyBJBBTJYRNGZMGF-UHFFFAOYSA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid (CID 2982520) is 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1.
What is the InChIKey of 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid?
The InChIKey is BJBBTJYRNGZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-18(10-11-6-2-3-7-12(11)16(22)24-18)17(23)19-14-9-5-4-8-13(14)15(20)21/h2-9H,10H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid?
2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 2982520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).