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

C9H8BrNO2 — CID 124907486

IUPAC(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
SMILESNc1cc(Br)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,11H2,(H,12,13)/b2-1+
InChIKeyAXHSUAHCRJQDQZ-OWOJBTEDSA-N
MW242.07 g/mol
LogP2.13
Rot. Bonds2

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

(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid (PubChem CID 124907486) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
PubChem CID124907486
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
SMILESNc1cc(Br)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,11H2,(H,12,13)/b2-1+
InChIKeyAXHSUAHCRJQDQZ-OWOJBTEDSA-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

3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
3-(3,5-dibromophenyl)prop-2-enamide
CID 169482889
3-amino-5-bromobenzaldehyde
CID 53441955
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid (CID 124907486) is (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid is Nc1cc(Br)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid?
The InChIKey is AXHSUAHCRJQDQZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,11H2,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid?
(E)-3-(3-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 (E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid is sourced from PubChem (CID 124907486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).