3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid

C15H12N2O5 — CID 24818587

IUPAC3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5/c18-14(19)9-2-1-3-10(6-9)16-15(20)17-11-4-5-12-13(7-11)22-8-21-12/h1-7H,8H2,(H,18,19)(H2,16,17,20)
InChIKeyWDEJADCXZOWZAP-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.76
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid

3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid (PubChem CID 24818587) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid
PubChem CID24818587
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5/c18-14(19)9-2-1-3-10(6-9)16-15(20)17-11-4-5-12-13(7-11)22-8-21-12/h1-7H,8H2,(H,18,19)(H2,16,17,20)
InChIKeyWDEJADCXZOWZAP-UHFFFAOYSA-N
XLogP2.76
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-({[(1,3-Dioxaindan-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2554777
(1R,2R)-2-[(4-{4-[(2H-1,3-benzodioxol-5-ylcarbamoyl)amino]phenyl}phenyl)carbonyl]cyclopentane-1-carboxylic acid
CID 24768271
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
Methyl 4-[(1,3-benzodioxol-5-ylcarbamoyl)amino]benzoate
CID 6470376
N-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)benzamide
CID 7996472
1-(3-Acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
CID 17282501
1-(1,3-Benzodioxol-5-yl)-3-(2-methylphenyl)urea
CID 24818736
N-(1,3-benzodioxol-5-yl)-2-methylbenzamide
CID 652863
N-(1,3-benzodioxol-5-yl)-2-methoxybenzamide
CID 673511
N-(1,3-benzodioxol-5-yl)-4-methylbenzamide
CID 675179
N-(1,3-benzodioxol-5-ylcarbamothioyl)benzamide
CID 881682
N-(1,3-benzodioxol-5-yl)-3-[(2-methyl-1-oxopropyl)amino]benzamide
CID 649011

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid (CID 24818587) is 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid is O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid?
The InChIKey is WDEJADCXZOWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-14(19)9-2-1-3-10(6-9)16-15(20)17-11-4-5-12-13(7-11)22-8-21-12/h1-7H,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid?
3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 24818587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).