3-(3-amino-5-chlorophenyl)propanenitrile

C9H9ClN2 — CID 130980330

IUPAC3-(3-amino-5-chlorophenyl)propanenitrile
SMILESN#CCCc1cc(N)cc(Cl)c1
InChIInChI=1S/C9H9ClN2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-2,12H2
InChIKeyRMUCQZUQBNOCOB-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.38
Rot. Bonds2

About 3-(3-amino-5-chlorophenyl)propanenitrile

3-(3-amino-5-chlorophenyl)propanenitrile (PubChem CID 130980330) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 3-(3-amino-5-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-5-chlorophenyl)propanenitrile
PubChem CID130980330
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name3-(3-amino-5-chlorophenyl)propanenitrile
SMILESN#CCCc1cc(N)cc(Cl)c1
InChIInChI=1S/C9H9ClN2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-2,12H2
InChIKeyRMUCQZUQBNOCOB-UHFFFAOYSA-N
XLogP2.38
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)propanenitrile;ethane
CID 143620774
3-(3,5-dihydroxyphenyl)propanenitrile
CID 131075643
3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
CID 84773803
3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile
CID 84775492
2-(3,5-dichlorophenyl)ethanamine
CID 15670830
3-(4-chloro-3-ethoxyphenyl)propanenitrile
CID 84781038
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
3-(3-bromo-5-methylphenyl)propanenitrile
CID 84789585
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 166641208
3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
CID 82185994
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chlorophenyl)propanenitrile?
The IUPAC name of 3-(3-amino-5-chlorophenyl)propanenitrile (CID 130980330) is 3-(3-amino-5-chlorophenyl)propanenitrile.
What is the SMILES notation for 3-(3-amino-5-chlorophenyl)propanenitrile?
The canonical SMILES for 3-(3-amino-5-chlorophenyl)propanenitrile is N#CCCc1cc(N)cc(Cl)c1.
What is the InChIKey of 3-(3-amino-5-chlorophenyl)propanenitrile?
The InChIKey is RMUCQZUQBNOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-2,12H2.
What are the key properties of 3-(3-amino-5-chlorophenyl)propanenitrile?
3-(3-amino-5-chlorophenyl)propanenitrile has a molecular weight of 180.64 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chlorophenyl)propanenitrile is sourced from PubChem (CID 130980330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).