(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal

C9H9Br2NO2 — CID 91554776

IUPAC(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
SMILESN[C@@H](C=O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H9Br2NO2/c10-7-2-5(1-6(12)4-13)3-8(11)9(7)14/h2-4,6,14H,1,12H2/t6-/m1/s1
InChIKeyHDTSWINHMHSCDM-ZCFIWIBFSA-N
MW322.98 g/mol
LogP1.99
Rot. Bonds3

About (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal

(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal (PubChem CID 91554776) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
PubChem CID91554776
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Name(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
SMILESN[C@@H](C=O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H9Br2NO2/c10-7-2-5(1-6(12)4-13)3-8(11)9(7)14/h2-4,6,14H,1,12H2/t6-/m1/s1
InChIKeyHDTSWINHMHSCDM-ZCFIWIBFSA-N
XLogP1.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal?
The IUPAC name of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal (CID 91554776) is (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal.
What is the SMILES notation for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal?
The canonical SMILES for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal is N[C@@H](C=O)Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal?
The InChIKey is HDTSWINHMHSCDM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c10-7-2-5(1-6(12)4-13)3-8(11)9(7)14/h2-4,6,14H,1,12H2/t6-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal?
(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal has a molecular weight of 322.98 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal is sourced from PubChem (CID 91554776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).