5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid

C13H15BrN2O5 — CID 62073843

IUPAC5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1COCCO1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H15BrN2O5/c14-8-1-2-11(10(5-8)12(17)18)16-13(19)15-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCSWIQRAGHQGUNQ-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.68
Rot. Bonds4

About 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid

5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 62073843) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID62073843
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1COCCO1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H15BrN2O5/c14-8-1-2-11(10(5-8)12(17)18)16-13(19)15-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCSWIQRAGHQGUNQ-UHFFFAOYSA-N
XLogP1.68
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114292
1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 97012059
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
1-(4-bromophenyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]cyclopropane-1-carboxamide
CID 94630208
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 118765538
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(2-phenoxyethoxy)phenyl]urea
CID 125167190
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid (CID 62073843) is 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1COCCO1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is CSWIQRAGHQGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-8-1-2-11(10(5-8)12(17)18)16-13(19)15-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid?
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 359.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62073843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).