2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile

C16H15BrN4 — CID 88522082

IUPAC2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
SMILESCN(C)C=C1CN(c2cccc(Br)c2)CC1=C(C#N)C#N
InChIInChI=1S/C16H15BrN4/c1-20(2)9-13-10-21(11-16(13)12(7-18)8-19)15-5-3-4-14(17)6-15/h3-6,9H,10-11H2,1-2H3
InChIKeyHLGPYKBKJMMDDP-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.06
Rot. Bonds2

About 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile

2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile (PubChem CID 88522082) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
PubChem CID88522082
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile
SMILESCN(C)C=C1CN(c2cccc(Br)c2)CC1=C(C#N)C#N
InChIInChI=1S/C16H15BrN4/c1-20(2)9-13-10-21(11-16(13)12(7-18)8-19)15-5-3-4-14(17)6-15/h3-6,9H,10-11H2,1-2H3
InChIKeyHLGPYKBKJMMDDP-UHFFFAOYSA-N
XLogP3.06
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile (CID 88522082) is 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile is CN(C)C=C1CN(c2cccc(Br)c2)CC1=C(C#N)C#N.
What is the InChIKey of 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
The InChIKey is HLGPYKBKJMMDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-20(2)9-13-10-21(11-16(13)12(7-18)8-19)15-5-3-4-14(17)6-15/h3-6,9H,10-11H2,1-2H3.
What are the key properties of 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile?
2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile has a molecular weight of 343.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-4-(dimethylaminomethylidene)pyrrolidin-3-ylidene]propanedinitrile is sourced from PubChem (CID 88522082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).