acetonitrile;4-chloroaniline

C8H9ClN2 — CID 174309916

IUPACacetonitrile;4-chloroaniline
SMILESCC#N.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C2H3N/c7-5-1-3-6(8)4-2-5;1-2-3/h1-4H,8H2;1H3
InChIKeyJOIDXMNKWXEBNR-UHFFFAOYSA-N
MW168.63 g/mol
LogP2.45
Rot. Bonds

About acetonitrile;4-chloroaniline

acetonitrile;4-chloroaniline (PubChem CID 174309916) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is acetonitrile;4-chloroaniline.

Molecular Properties

Compound Nameacetonitrile;4-chloroaniline
PubChem CID174309916
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Nameacetonitrile;4-chloroaniline
SMILESCC#N.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C2H3N/c7-5-1-3-6(8)4-2-5;1-2-3/h1-4H,8H2;1H3
InChIKeyJOIDXMNKWXEBNR-UHFFFAOYSA-N
XLogP2.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloroaniline?
The IUPAC name of acetonitrile;4-chloroaniline (CID 174309916) is acetonitrile;4-chloroaniline.
What is the SMILES notation for acetonitrile;4-chloroaniline?
The canonical SMILES for acetonitrile;4-chloroaniline is CC#N.Nc1ccc(Cl)cc1.
What is the InChIKey of acetonitrile;4-chloroaniline?
The InChIKey is JOIDXMNKWXEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C2H3N/c7-5-1-3-6(8)4-2-5;1-2-3/h1-4H,8H2;1H3.
What are the key properties of acetonitrile;4-chloroaniline?
acetonitrile;4-chloroaniline has a molecular weight of 168.63 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloroaniline is sourced from PubChem (CID 174309916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).