(E)-1,3-dichloroprop-1-ene-1,3-diamine

C3H6Cl2N2 — CID 89012781

IUPAC(E)-1,3-dichloroprop-1-ene-1,3-diamine
SMILESN/C(Cl)=C\C(N)Cl
InChIInChI=1S/C3H6Cl2N2/c4-2(6)1-3(5)7/h1-2H,6-7H2/b3-1-
InChIKeyLANRJCGQWXBYFH-IWQZZHSRSA-N
MW141.00 g/mol
LogP0.55
Rot. Bonds1

About (E)-1,3-dichloroprop-1-ene-1,3-diamine

(E)-1,3-dichloroprop-1-ene-1,3-diamine (PubChem CID 89012781) has the molecular formula C3H6Cl2N2 and a molecular weight of 141.00 g/mol. Its IUPAC name is (E)-1,3-dichloroprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-1,3-dichloroprop-1-ene-1,3-diamine
PubChem CID89012781
Molecular FormulaC3H6Cl2N2
Molecular Weight141.00 g/mol
Exact Mass139.99
IUPAC Name(E)-1,3-dichloroprop-1-ene-1,3-diamine
SMILESN/C(Cl)=C\C(N)Cl
InChIInChI=1S/C3H6Cl2N2/c4-2(6)1-3(5)7/h1-2H,6-7H2/b3-1-
InChIKeyLANRJCGQWXBYFH-IWQZZHSRSA-N
XLogP0.55
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.00
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-dichloroprop-1-ene-1,3-diamine?
The IUPAC name of (E)-1,3-dichloroprop-1-ene-1,3-diamine (CID 89012781) is (E)-1,3-dichloroprop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-1,3-dichloroprop-1-ene-1,3-diamine?
The canonical SMILES for (E)-1,3-dichloroprop-1-ene-1,3-diamine is N/C(Cl)=C\C(N)Cl.
What is the InChIKey of (E)-1,3-dichloroprop-1-ene-1,3-diamine?
The InChIKey is LANRJCGQWXBYFH-IWQZZHSRSA-N. The full InChI is InChI=1S/C3H6Cl2N2/c4-2(6)1-3(5)7/h1-2H,6-7H2/b3-1-.
What are the key properties of (E)-1,3-dichloroprop-1-ene-1,3-diamine?
(E)-1,3-dichloroprop-1-ene-1,3-diamine has a molecular weight of 141.00 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-dichloroprop-1-ene-1,3-diamine is sourced from PubChem (CID 89012781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).