3-(5-bromo-2-chloroanilino)propanenitrile

C9H8BrClN2 — CID 62914516

IUPAC3-(5-bromo-2-chloroanilino)propanenitrile
SMILESN#CCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2
InChIKeyDLJAVWZOEAKZIB-UHFFFAOYSA-N
MW259.53 g/mol
LogP3.43
Rot. Bonds3

About 3-(5-bromo-2-chloroanilino)propanenitrile

3-(5-bromo-2-chloroanilino)propanenitrile (PubChem CID 62914516) has the molecular formula C9H8BrClN2 and a molecular weight of 259.53 g/mol. Its IUPAC name is 3-(5-bromo-2-chloroanilino)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-chloroanilino)propanenitrile
PubChem CID62914516
Molecular FormulaC9H8BrClN2
Molecular Weight259.53 g/mol
Exact Mass257.96
IUPAC Name3-(5-bromo-2-chloroanilino)propanenitrile
SMILESN#CCCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2
InChIKeyDLJAVWZOEAKZIB-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 62914885
5-(5-bromo-2-chloroanilino)pentan-1-ol
CID 62914130
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
3-(2,3-dichloroanilino)propanenitrile
CID 39243546
3-(5-bromo-2-chloroanilino)pentanenitrile
CID 62915038
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
5-bromo-2-chloro-N-(2-chloroprop-2-enyl)aniline
CID 63491940
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
2-(4-bromo-2-chloroanilino)ethanol
CID 43168185
2-(5-bromo-2-chloroanilino)acetamide
CID 62914883
3-(4-chloro-2-iodoanilino)propanenitrile
CID 107635283
5-bromo-2-chloro-N-[(2,5-dimethylphenyl)methyl]aniline
CID 63477043

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloroanilino)propanenitrile?
The IUPAC name of 3-(5-bromo-2-chloroanilino)propanenitrile (CID 62914516) is 3-(5-bromo-2-chloroanilino)propanenitrile.
What is the SMILES notation for 3-(5-bromo-2-chloroanilino)propanenitrile?
The canonical SMILES for 3-(5-bromo-2-chloroanilino)propanenitrile is N#CCCNc1cc(Br)ccc1Cl.
What is the InChIKey of 3-(5-bromo-2-chloroanilino)propanenitrile?
The InChIKey is DLJAVWZOEAKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2.
What are the key properties of 3-(5-bromo-2-chloroanilino)propanenitrile?
3-(5-bromo-2-chloroanilino)propanenitrile has a molecular weight of 259.53 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloroanilino)propanenitrile is sourced from PubChem (CID 62914516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).