4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid

C14H17BrN2O4 — CID 107813922

IUPAC4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1Br)NC1CCC(O)CC1
InChIInChI=1S/C14H17BrN2O4/c15-11-6-1-8(13(19)20)7-12(11)17-14(21)16-9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H,19,20)(H2,16,17,21)
InChIKeyGUTRQEZZUWBQRY-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.57
Rot. Bonds3

About 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid

4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid (PubChem CID 107813922) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
PubChem CID107813922
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1Br)NC1CCC(O)CC1
InChIInChI=1S/C14H17BrN2O4/c15-11-6-1-8(13(19)20)7-12(11)17-14(21)16-9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H,19,20)(H2,16,17,21)
InChIKeyGUTRQEZZUWBQRY-UHFFFAOYSA-N
XLogP2.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
1-(2-bromo-5-fluorophenyl)-3-cyclobutylurea
CID 103755930
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid (CID 107813922) is 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid is O=C(Nc1cc(C(=O)O)ccc1Br)NC1CCC(O)CC1.
What is the InChIKey of 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid?
The InChIKey is GUTRQEZZUWBQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-11-6-1-8(13(19)20)7-12(11)17-14(21)16-9-2-4-10(18)5-3-9/h1,6-7,9-10,18H,2-5H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid?
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107813922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).