3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid

C9H7Br2NO2 — CID 57082131

IUPAC3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid
SMILESNc1c(Br)cc(C=CC(=O)O)cc1Br
InChIInChI=1S/C9H7Br2NO2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,12H2,(H,13,14)
InChIKeyMXBFAKCONRACGF-UHFFFAOYSA-N
MW320.97 g/mol
LogP2.89
Rot. Bonds2

About 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid

3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid (PubChem CID 57082131) has the molecular formula C9H7Br2NO2 and a molecular weight of 320.97 g/mol. Its IUPAC name is 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid
PubChem CID57082131
Molecular FormulaC9H7Br2NO2
Molecular Weight320.97 g/mol
Exact Mass318.88
IUPAC Name3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid
SMILESNc1c(Br)cc(C=CC(=O)O)cc1Br
InChIInChI=1S/C9H7Br2NO2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,12H2,(H,13,14)
InChIKeyMXBFAKCONRACGF-UHFFFAOYSA-N
XLogP2.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.97
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid (CID 57082131) is 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid is Nc1c(Br)cc(C=CC(=O)O)cc1Br.
What is the InChIKey of 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid?
The InChIKey is MXBFAKCONRACGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,12H2,(H,13,14).
What are the key properties of 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid?
3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid has a molecular weight of 320.97 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dibromophenyl)prop-2-enoic acid is sourced from PubChem (CID 57082131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).