3-(1-chloroethenyl)-4-(methylideneamino)aniline

C9H9ClN2 — CID 144744707

IUPAC3-(1-chloroethenyl)-4-(methylideneamino)aniline
SMILESC=Nc1ccc(N)cc1C(=C)Cl
InChIInChI=1S/C9H9ClN2/c1-6(10)8-5-7(11)3-4-9(8)12-2/h3-5H,1-2,11H2
InChIKeyGDGLZQUWKULXCR-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.81
Rot. Bonds2

About 3-(1-chloroethenyl)-4-(methylideneamino)aniline

3-(1-chloroethenyl)-4-(methylideneamino)aniline (PubChem CID 144744707) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 3-(1-chloroethenyl)-4-(methylideneamino)aniline.

Molecular Properties

Compound Name3-(1-chloroethenyl)-4-(methylideneamino)aniline
PubChem CID144744707
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name3-(1-chloroethenyl)-4-(methylideneamino)aniline
SMILESC=Nc1ccc(N)cc1C(=C)Cl
InChIInChI=1S/C9H9ClN2/c1-6(10)8-5-7(11)3-4-9(8)12-2/h3-5H,1-2,11H2
InChIKeyGDGLZQUWKULXCR-UHFFFAOYSA-N
XLogP2.81
TPSA38.38 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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethenyl)-4-(methylideneamino)aniline?
The IUPAC name of 3-(1-chloroethenyl)-4-(methylideneamino)aniline (CID 144744707) is 3-(1-chloroethenyl)-4-(methylideneamino)aniline.
What is the SMILES notation for 3-(1-chloroethenyl)-4-(methylideneamino)aniline?
The canonical SMILES for 3-(1-chloroethenyl)-4-(methylideneamino)aniline is C=Nc1ccc(N)cc1C(=C)Cl.
What is the InChIKey of 3-(1-chloroethenyl)-4-(methylideneamino)aniline?
The InChIKey is GDGLZQUWKULXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6(10)8-5-7(11)3-4-9(8)12-2/h3-5H,1-2,11H2.
What are the key properties of 3-(1-chloroethenyl)-4-(methylideneamino)aniline?
3-(1-chloroethenyl)-4-(methylideneamino)aniline has a molecular weight of 180.64 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethenyl)-4-(methylideneamino)aniline is sourced from PubChem (CID 144744707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).