2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide

C13H11Br2NO3 — CID 107738224

IUPAC2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H11Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h1,5-8H,4H2,2H3,(H,16,18)
InChIKeyLTPCGDNXZZEVJC-UHFFFAOYSA-N
MW389.04 g/mol
LogP2.54
Rot. Bonds5

About 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide

2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide (PubChem CID 107738224) has the molecular formula C13H11Br2NO3 and a molecular weight of 389.04 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
PubChem CID107738224
Molecular FormulaC13H11Br2NO3
Molecular Weight389.04 g/mol
Exact Mass386.91
IUPAC Name2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H11Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h1,5-8H,4H2,2H3,(H,16,18)
InChIKeyLTPCGDNXZZEVJC-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.04
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-enylpropanamide
CID 107738304
2-(2,4-dichloro-6-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43515928
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylpropanamide
CID 60879224
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60906103
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-propan-2-ylpropanamide
CID 43627073
3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 107738460
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072
2-(2-ethoxy-6-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43366462

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide (CID 107738224) is 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is LTPCGDNXZZEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h1,5-8H,4H2,2H3,(H,16,18).
What are the key properties of 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide?
2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 389.04 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 107738224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).