3-(formylcarbamoyl)-2-(propylamino)benzoic acid

C12H14N2O4 — CID 142955384

IUPAC3-(formylcarbamoyl)-2-(propylamino)benzoic acid
SMILESCCCNc1c(C(=O)O)cccc1C(=O)NC=O
InChIInChI=1S/C12H14N2O4/c1-2-6-13-10-8(11(16)14-7-15)4-3-5-9(10)12(17)18/h3-5,7,13H,2,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyISERUXGXNGXXQO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.09
Rot. Bonds6

About 3-(formylcarbamoyl)-2-(propylamino)benzoic acid

3-(formylcarbamoyl)-2-(propylamino)benzoic acid (PubChem CID 142955384) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(formylcarbamoyl)-2-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-(formylcarbamoyl)-2-(propylamino)benzoic acid
PubChem CID142955384
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(formylcarbamoyl)-2-(propylamino)benzoic acid
SMILESCCCNc1c(C(=O)O)cccc1C(=O)NC=O
InChIInChI=1S/C12H14N2O4/c1-2-6-13-10-8(11(16)14-7-15)4-3-5-9(10)12(17)18/h3-5,7,13H,2,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyISERUXGXNGXXQO-UHFFFAOYSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-[2-(carbamoylamino)ethyl]-3-fluoro-2-(propylamino)benzamide
CID 83115693
3-chloro-2-(3-methylbutylamino)benzoic acid
CID 18803655
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
N-(2,2-dimethylbutyl)-3-fluoro-2-(propylamino)benzamide
CID 103464511
N-(4-chlorophenyl)-3-fluoro-2-(propylamino)benzamide
CID 63501108
N-cyclobutyl-3-fluoro-2-(propylamino)benzamide
CID 62662485
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955

Frequently Asked Questions

What is the IUPAC name of 3-(formylcarbamoyl)-2-(propylamino)benzoic acid?
The IUPAC name of 3-(formylcarbamoyl)-2-(propylamino)benzoic acid (CID 142955384) is 3-(formylcarbamoyl)-2-(propylamino)benzoic acid.
What is the SMILES notation for 3-(formylcarbamoyl)-2-(propylamino)benzoic acid?
The canonical SMILES for 3-(formylcarbamoyl)-2-(propylamino)benzoic acid is CCCNc1c(C(=O)O)cccc1C(=O)NC=O.
What is the InChIKey of 3-(formylcarbamoyl)-2-(propylamino)benzoic acid?
The InChIKey is ISERUXGXNGXXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-6-13-10-8(11(16)14-7-15)4-3-5-9(10)12(17)18/h3-5,7,13H,2,6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-(formylcarbamoyl)-2-(propylamino)benzoic acid?
3-(formylcarbamoyl)-2-(propylamino)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(formylcarbamoyl)-2-(propylamino)benzoic acid is sourced from PubChem (CID 142955384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).