3-amino-4-chloro-5-ethenylbenzonitrile

C9H7ClN2 — CID 86708647

IUPAC3-amino-4-chloro-5-ethenylbenzonitrile
SMILESC=Cc1cc(C#N)cc(N)c1Cl
InChIInChI=1S/C9H7ClN2/c1-2-7-3-6(5-11)4-8(12)9(7)10/h2-4H,1,12H2
InChIKeyYPGSIKKHNQHNBN-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.44
Rot. Bonds1

About 3-amino-4-chloro-5-ethenylbenzonitrile

3-amino-4-chloro-5-ethenylbenzonitrile (PubChem CID 86708647) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 3-amino-4-chloro-5-ethenylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-chloro-5-ethenylbenzonitrile
PubChem CID86708647
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name3-amino-4-chloro-5-ethenylbenzonitrile
SMILESC=Cc1cc(C#N)cc(N)c1Cl
InChIInChI=1S/C9H7ClN2/c1-2-7-3-6(5-11)4-8(12)9(7)10/h2-4H,1,12H2
InChIKeyYPGSIKKHNQHNBN-UHFFFAOYSA-N
XLogP2.44
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.44
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

2-Chloro-5-methylaniline
CID 66770
2-Amino-6-chlorobenzonitrile
CID 81056
3-Amino-4-chlorobenzonitrile
CID 104464
Benzonitrile, 2-amino-4-chloro-
CID 170059
4-Amino-2-chlorobenzonitrile
CID 88728
4-Amino-3-chlorobenzonitrile
CID 519896
5-Amino-2-chlorobenzonitrile
CID 10997234
3,5-Bis(trifluoromethyl)-2-chloroaniline
CID 2757429
4-Chloro-3,5-dimethylaniline
CID 12383114
3-Amino-2-chlorobenzonitrile
CID 53417324
5-Amino-4-chloro-2-fluorobenzonitrile
CID 91663027
2-Chloro-m-toluidine
CID 11412438

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-5-ethenylbenzonitrile?
The IUPAC name of 3-amino-4-chloro-5-ethenylbenzonitrile (CID 86708647) is 3-amino-4-chloro-5-ethenylbenzonitrile.
What is the SMILES notation for 3-amino-4-chloro-5-ethenylbenzonitrile?
The canonical SMILES for 3-amino-4-chloro-5-ethenylbenzonitrile is C=Cc1cc(C#N)cc(N)c1Cl.
What is the InChIKey of 3-amino-4-chloro-5-ethenylbenzonitrile?
The InChIKey is YPGSIKKHNQHNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c1-2-7-3-6(5-11)4-8(12)9(7)10/h2-4H,1,12H2.
What are the key properties of 3-amino-4-chloro-5-ethenylbenzonitrile?
3-amino-4-chloro-5-ethenylbenzonitrile has a molecular weight of 178.62 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-5-ethenylbenzonitrile is sourced from PubChem (CID 86708647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).