2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid

C14H17BrN2O3 — CID 115296706

IUPAC2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCC1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H17BrN2O3/c15-12-6-5-10(7-11(12)13(18)19)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20)
InChIKeyGUEIJZQLUWWQHH-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.46
Rot. Bonds4

About 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid

2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid (PubChem CID 115296706) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
PubChem CID115296706
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCC1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H17BrN2O3/c15-12-6-5-10(7-11(12)13(18)19)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20)
InChIKeyGUEIJZQLUWWQHH-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414553
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
CID 108902801

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid (CID 115296706) is 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCC1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid?
The InChIKey is GUEIJZQLUWWQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-12-6-5-10(7-11(12)13(18)19)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid?
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115296706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).