(3-amino-1-chloroprop-2-enylidene)-dimethylazanium

C5H10ClN2+ — CID 123957961

IUPAC(3-amino-1-chloroprop-2-enylidene)-dimethylazanium
SMILESC[N+](C)=C(Cl)C=CN
InChIInChI=1S/C5H9ClN2/c1-8(2)5(6)3-4-7/h3-4,7H,1-2H3/p+1
InChIKeyZPCINYHQVJEULT-UHFFFAOYSA-O
MW133.60 g/mol
LogP0.37
Rot. Bonds1

About (3-amino-1-chloroprop-2-enylidene)-dimethylazanium

(3-amino-1-chloroprop-2-enylidene)-dimethylazanium (PubChem CID 123957961) has the molecular formula C5H10ClN2+ and a molecular weight of 133.60 g/mol. Its IUPAC name is (3-amino-1-chloroprop-2-enylidene)-dimethylazanium.

Molecular Properties

Compound Name(3-amino-1-chloroprop-2-enylidene)-dimethylazanium
PubChem CID123957961
Molecular FormulaC5H10ClN2+
Molecular Weight133.60 g/mol
Exact Mass133.05
IUPAC Name(3-amino-1-chloroprop-2-enylidene)-dimethylazanium
SMILESC[N+](C)=C(Cl)C=CN
InChIInChI=1S/C5H9ClN2/c1-8(2)5(6)3-4-7/h3-4,7H,1-2H3/p+1
InChIKeyZPCINYHQVJEULT-UHFFFAOYSA-O
XLogP0.37
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.60
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium?
The IUPAC name of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium (CID 123957961) is (3-amino-1-chloroprop-2-enylidene)-dimethylazanium.
What is the SMILES notation for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium?
The canonical SMILES for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium is C[N+](C)=C(Cl)C=CN.
What is the InChIKey of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium?
The InChIKey is ZPCINYHQVJEULT-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9ClN2/c1-8(2)5(6)3-4-7/h3-4,7H,1-2H3/p+1.
What are the key properties of (3-amino-1-chloroprop-2-enylidene)-dimethylazanium?
(3-amino-1-chloroprop-2-enylidene)-dimethylazanium has a molecular weight of 133.60 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-chloroprop-2-enylidene)-dimethylazanium is sourced from PubChem (CID 123957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).