2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile

C15H10ClN3 — CID 1075421

IUPAC2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESCc1ccc(-n2cccc2C=C(C#N)C#N)cc1Cl
InChIInChI=1S/C15H10ClN3/c1-11-4-5-14(8-15(11)16)19-6-2-3-13(19)7-12(9-17)10-18/h2-8H,1H3
InChIKeyMVPUPRLZSIKIDD-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.87
Rot. Bonds2

About 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile

2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 1075421) has the molecular formula C15H10ClN3 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID1075421
Molecular FormulaC15H10ClN3
Molecular Weight267.72 g/mol
Exact Mass267.06
IUPAC Name2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESCc1ccc(-n2cccc2C=C(C#N)C#N)cc1Cl
InChIInChI=1S/C15H10ClN3/c1-11-4-5-14(8-15(11)16)19-6-2-3-13(19)7-12(9-17)10-18/h2-8H,1H3
InChIKeyMVPUPRLZSIKIDD-UHFFFAOYSA-N
XLogP3.87
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-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-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile (CID 1075421) is 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile is Cc1ccc(-n2cccc2C=C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is MVPUPRLZSIKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3/c1-11-4-5-14(8-15(11)16)19-6-2-3-13(19)7-12(9-17)10-18/h2-8H,1H3.
What are the key properties of 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile?
2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 267.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 1075421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).