3-butyl-2-carbamoylbenzoic acid

C12H15NO3 — CID 20544630

IUPAC3-butyl-2-carbamoylbenzoic acid
SMILESCCCCc1cccc(C(=O)O)c1C(N)=O
InChIInChI=1S/C12H15NO3/c1-2-3-5-8-6-4-7-9(12(15)16)10(8)11(13)14/h4,6-7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyAQTGCZGPWUYFIZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.83
Rot. Bonds5

About 3-butyl-2-carbamoylbenzoic acid

3-butyl-2-carbamoylbenzoic acid (PubChem CID 20544630) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-butyl-2-carbamoylbenzoic acid.

Molecular Properties

Compound Name3-butyl-2-carbamoylbenzoic acid
PubChem CID20544630
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-butyl-2-carbamoylbenzoic acid
SMILESCCCCc1cccc(C(=O)O)c1C(N)=O
InChIInChI=1S/C12H15NO3/c1-2-3-5-8-6-4-7-9(12(15)16)10(8)11(13)14/h4,6-7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyAQTGCZGPWUYFIZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 174841186
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CID 69046892
3-butyl-2-hydroxybenzoic acid
CID 18681512
2-butylbenzamide
CID 15468173
azane;2-butylbenzoic acid
CID 174819524
3-butyl-2-nitrobenzoic acid
CID 68623625
2-amino-3-decylbenzoic acid
CID 118902812
3-butyl-2-sulfamoylbenzamide
CID 122670193
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-carbamoylbenzoic acid?
The IUPAC name of 3-butyl-2-carbamoylbenzoic acid (CID 20544630) is 3-butyl-2-carbamoylbenzoic acid.
What is the SMILES notation for 3-butyl-2-carbamoylbenzoic acid?
The canonical SMILES for 3-butyl-2-carbamoylbenzoic acid is CCCCc1cccc(C(=O)O)c1C(N)=O.
What is the InChIKey of 3-butyl-2-carbamoylbenzoic acid?
The InChIKey is AQTGCZGPWUYFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-5-8-6-4-7-9(12(15)16)10(8)11(13)14/h4,6-7H,2-3,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 3-butyl-2-carbamoylbenzoic acid?
3-butyl-2-carbamoylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-carbamoylbenzoic acid is sourced from PubChem (CID 20544630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).