2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile

C18H12ClN3 — CID 18627174

IUPAC2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)c1ccccc1n2CCCl
InChIInChI=1S/C18H12ClN3/c19-7-8-22-17-4-2-1-3-15(17)16-10-13(5-6-18(16)22)9-14(11-20)12-21/h1-6,9-10H,7-8H2
InChIKeyKXKIUTDMJJZUBC-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.46
Rot. Bonds3

About 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile

2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile (PubChem CID 18627174) has the molecular formula C18H12ClN3 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile
PubChem CID18627174
Molecular FormulaC18H12ClN3
Molecular Weight305.77 g/mol
Exact Mass305.07
IUPAC Name2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)c1ccccc1n2CCCl
InChIInChI=1S/C18H12ClN3/c19-7-8-22-17-4-2-1-3-15(17)16-10-13(5-6-18(16)22)9-14(11-20)12-21/h1-6,9-10H,7-8H2
InChIKeyKXKIUTDMJJZUBC-UHFFFAOYSA-N
XLogP4.46
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile (CID 18627174) is 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1)c1ccccc1n2CCCl.
What is the InChIKey of 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile?
The InChIKey is KXKIUTDMJJZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3/c19-7-8-22-17-4-2-1-3-15(17)16-10-13(5-6-18(16)22)9-14(11-20)12-21/h1-6,9-10H,7-8H2.
What are the key properties of 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile?
2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile has a molecular weight of 305.77 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(2-chloroethyl)carbazol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 18627174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).