2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid

C12H14BrNO2 — CID 61341232

IUPAC2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-3-7-14-12(2,11(15)16)9-5-4-6-10(13)8-9/h3-6,8,14H,1,7H2,2H3,(H,15,16)
InChIKeyXYKLISMMNIETEQ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.52
Rot. Bonds5

About 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid

2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid (PubChem CID 61341232) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
PubChem CID61341232
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-3-7-14-12(2,11(15)16)9-5-4-6-10(13)8-9/h3-6,8,14H,1,7H2,2H3,(H,15,16)
InChIKeyXYKLISMMNIETEQ-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid (CID 61341232) is 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The InChIKey is XYKLISMMNIETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-7-14-12(2,11(15)16)9-5-4-6-10(13)8-9/h3-6,8,14H,1,7H2,2H3,(H,15,16).
What are the key properties of 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 61341232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).