3-(2,3-dichloroanilino)propanenitrile

C9H8Cl2N2 — CID 39243546

IUPAC3-(2,3-dichloroanilino)propanenitrile
SMILESN#CCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N2/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1,3-4,13H,2,6H2
InChIKeyPBWKVVVZTLFNIR-UHFFFAOYSA-N
MW215.08 g/mol
LogP3.32
Rot. Bonds3

About 3-(2,3-dichloroanilino)propanenitrile

3-(2,3-dichloroanilino)propanenitrile (PubChem CID 39243546) has the molecular formula C9H8Cl2N2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 3-(2,3-dichloroanilino)propanenitrile.

Molecular Properties

Compound Name3-(2,3-dichloroanilino)propanenitrile
PubChem CID39243546
Molecular FormulaC9H8Cl2N2
Molecular Weight215.08 g/mol
Exact Mass214.01
IUPAC Name3-(2,3-dichloroanilino)propanenitrile
SMILESN#CCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2N2/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1,3-4,13H,2,6H2
InChIKeyPBWKVVVZTLFNIR-UHFFFAOYSA-N
XLogP3.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 53.32
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

2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2,3-dichloro-N-pent-3-ynylaniline
CID 104744100
N-(2,3-dichlorophenyl)-N'-(2,4-dichlorophenyl)ethane-1,2-diamine
CID 54806246
2,3-dichloro-N-(3-fluoropropyl)aniline
CID 81106558
3-(2-iodoanilino)propanenitrile
CID 43082717
N-(2,3-dichlorophenyl)-N'-(2,5-dichlorophenyl)ethane-1,2-diamine
CID 54809670
3-(2,3-dichloroanilino)propanamide
CID 43152512
3-(5-bromo-2-chloroanilino)propanenitrile
CID 62914516
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
CID 71364155
5-(2,3-dichloroanilino)pentanoic acid
CID 28972138

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloroanilino)propanenitrile?
The IUPAC name of 3-(2,3-dichloroanilino)propanenitrile (CID 39243546) is 3-(2,3-dichloroanilino)propanenitrile.
What is the SMILES notation for 3-(2,3-dichloroanilino)propanenitrile?
The canonical SMILES for 3-(2,3-dichloroanilino)propanenitrile is N#CCCNc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichloroanilino)propanenitrile?
The InChIKey is PBWKVVVZTLFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2/c10-7-3-1-4-8(9(7)11)13-6-2-5-12/h1,3-4,13H,2,6H2.
What are the key properties of 3-(2,3-dichloroanilino)propanenitrile?
3-(2,3-dichloroanilino)propanenitrile has a molecular weight of 215.08 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroanilino)propanenitrile is sourced from PubChem (CID 39243546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).