5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid

C14H17BrN2O4 — CID 106405159

IUPAC5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-3-7-21-8-6-16-14(20)17-12-5-4-10(15)9-11(12)13(18)19/h2,4-5,9H,1,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyNJLLKVPANJGXQZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.86
Rot. Bonds8

About 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid

5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid (PubChem CID 106405159) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
PubChem CID106405159
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-2-3-7-21-8-6-16-14(20)17-12-5-4-10(15)9-11(12)13(18)19/h2,4-5,9H,1,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyNJLLKVPANJGXQZ-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
CID 106239393
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
CID 106401074
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid (CID 106405159) is 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid is C=CCCOCCNC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid?
The InChIKey is NJLLKVPANJGXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-3-7-21-8-6-16-14(20)17-12-5-4-10(15)9-11(12)13(18)19/h2,4-5,9H,1,3,6-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid?
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106405159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).