1,3-benzodioxole-5-carboxamide;benzoic acid

C15H13NO5 — CID 175362662

IUPAC1,3-benzodioxole-5-carboxamide;benzoic acid
SMILESNC(=O)c1ccc2c(c1)OCO2.O=C(O)c1ccccc1
InChIInChI=1S/C8H7NO3.C7H6O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6;8-7(9)6-4-2-1-3-5-6/h1-3H,4H2,(H2,9,10);1-5H,(H,8,9)
InChIKeySQLIQWQBFTUIBJ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.90
Rot. Bonds2

About 1,3-benzodioxole-5-carboxamide;benzoic acid

1,3-benzodioxole-5-carboxamide;benzoic acid (PubChem CID 175362662) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carboxamide;benzoic acid.

Molecular Properties

Compound Name1,3-benzodioxole-5-carboxamide;benzoic acid
PubChem CID175362662
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1,3-benzodioxole-5-carboxamide;benzoic acid
SMILESNC(=O)c1ccc2c(c1)OCO2.O=C(O)c1ccccc1
InChIInChI=1S/C8H7NO3.C7H6O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6;8-7(9)6-4-2-1-3-5-6/h1-3H,4H2,(H2,9,10);1-5H,(H,8,9)
InChIKeySQLIQWQBFTUIBJ-UHFFFAOYSA-N
XLogP1.90
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
CID 163538336
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
CID 59303845
CID 59303845
2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 11315141
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
3-carbamoylbenzoic acid
CID 3014284
1,3-benzodioxole-5-carboxamide;2-morpholin-4-ylethanamine;3-morpholin-4-ylpropan-1-amine
CID 67561389

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carboxamide;benzoic acid?
The IUPAC name of 1,3-benzodioxole-5-carboxamide;benzoic acid (CID 175362662) is 1,3-benzodioxole-5-carboxamide;benzoic acid.
What is the SMILES notation for 1,3-benzodioxole-5-carboxamide;benzoic acid?
The canonical SMILES for 1,3-benzodioxole-5-carboxamide;benzoic acid is NC(=O)c1ccc2c(c1)OCO2.O=C(O)c1ccccc1.
What is the InChIKey of 1,3-benzodioxole-5-carboxamide;benzoic acid?
The InChIKey is SQLIQWQBFTUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C7H6O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6;8-7(9)6-4-2-1-3-5-6/h1-3H,4H2,(H2,9,10);1-5H,(H,8,9).
What are the key properties of 1,3-benzodioxole-5-carboxamide;benzoic acid?
1,3-benzodioxole-5-carboxamide;benzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carboxamide;benzoic acid is sourced from PubChem (CID 175362662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).