3-(3-bromophenyl)-N-cyanopropanamide

C10H9BrN2O — CID 79193690

IUPAC3-(3-bromophenyl)-N-cyanopropanamide
SMILESN#CNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)4-5-10(14)13-7-12/h1-3,6H,4-5H2,(H,13,14)
InChIKeyAAQOGNYXRWZGLD-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.98
Rot. Bonds3

About 3-(3-bromophenyl)-N-cyanopropanamide

3-(3-bromophenyl)-N-cyanopropanamide (PubChem CID 79193690) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-cyanopropanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-cyanopropanamide
PubChem CID79193690
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name3-(3-bromophenyl)-N-cyanopropanamide
SMILESN#CNC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)4-5-10(14)13-7-12/h1-3,6H,4-5H2,(H,13,14)
InChIKeyAAQOGNYXRWZGLD-UHFFFAOYSA-N
XLogP1.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)-N-cyanopropanamide
CID 115341549
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)propanamide
CID 20823841
3-(3-bromophenyl)propanoyl chloride
CID 12607235
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
CID 60667850
3-(3-bromophenyl)-N-(3-hydroxyphenyl)propanamide
CID 78783817
3-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120653201
3-(3-bromophenyl)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 127122417

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-cyanopropanamide?
The IUPAC name of 3-(3-bromophenyl)-N-cyanopropanamide (CID 79193690) is 3-(3-bromophenyl)-N-cyanopropanamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-cyanopropanamide?
The canonical SMILES for 3-(3-bromophenyl)-N-cyanopropanamide is N#CNC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-N-cyanopropanamide?
The InChIKey is AAQOGNYXRWZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-9-3-1-2-8(6-9)4-5-10(14)13-7-12/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 3-(3-bromophenyl)-N-cyanopropanamide?
3-(3-bromophenyl)-N-cyanopropanamide has a molecular weight of 253.10 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-cyanopropanamide is sourced from PubChem (CID 79193690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).