3-(2-amino-5-bromophenyl)prop-2-enoic acid

C9H8BrNO2 — CID 154064059

IUPAC3-(2-amino-5-bromophenyl)prop-2-enoic acid
SMILESNc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C9H8BrNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyWWOURTBYJYUCTL-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.13
Rot. Bonds2

About 3-(2-amino-5-bromophenyl)prop-2-enoic acid

3-(2-amino-5-bromophenyl)prop-2-enoic acid (PubChem CID 154064059) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 3-(2-amino-5-bromophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-5-bromophenyl)prop-2-enoic acid
PubChem CID154064059
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name3-(2-amino-5-bromophenyl)prop-2-enoic acid
SMILESNc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C9H8BrNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13)
InChIKeyWWOURTBYJYUCTL-UHFFFAOYSA-N
XLogP2.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-amino-5-bromophenyl)prop-2-enamide
CID 129410638
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134629363
(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 134629328
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-5-bromophenyl)prop-2-enoic acid (CID 154064059) is 3-(2-amino-5-bromophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-5-bromophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-5-bromophenyl)prop-2-enoic acid is Nc1ccc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-5-bromophenyl)prop-2-enoic acid?
The InChIKey is WWOURTBYJYUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13).
What are the key properties of 3-(2-amino-5-bromophenyl)prop-2-enoic acid?
3-(2-amino-5-bromophenyl)prop-2-enoic acid has a molecular weight of 242.07 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromophenyl)prop-2-enoic acid is sourced from PubChem (CID 154064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).