(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine

C11H12ClN3 — CID 171556036

IUPAC(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine
SMILES[H]/N=C/c1c(N)ncc(=C/C(=C)Cl)/c1=C\C
InChIInChI=1S/C11H12ClN3/c1-3-9-8(4-7(2)12)6-15-11(14)10(9)5-13/h3-6,13H,2,14H2,1H3/b8-4-,9-3+,13-5+
InChIKeyBZNPKTOKYGQJBD-PLKDGDDCSA-N
MW221.69 g/mol
LogP0.99
Rot. Bonds2

About (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine

(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine (PubChem CID 171556036) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine.

Molecular Properties

Compound Name(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine
PubChem CID171556036
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine
SMILES[H]/N=C/c1c(N)ncc(=C/C(=C)Cl)/c1=C\C
InChIInChI=1S/C11H12ClN3/c1-3-9-8(4-7(2)12)6-15-11(14)10(9)5-13/h3-6,13H,2,14H2,1H3/b8-4-,9-3+,13-5+
InChIKeyBZNPKTOKYGQJBD-PLKDGDDCSA-N
XLogP0.99
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine?
The IUPAC name of (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine (CID 171556036) is (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine.
What is the SMILES notation for (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine?
The canonical SMILES for (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine is [H]/N=C/c1c(N)ncc(=C/C(=C)Cl)/c1=C\C.
What is the InChIKey of (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine?
The InChIKey is BZNPKTOKYGQJBD-PLKDGDDCSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-3-9-8(4-7(2)12)6-15-11(14)10(9)5-13/h3-6,13H,2,14H2,1H3/b8-4-,9-3+,13-5+.
What are the key properties of (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine?
(4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine has a molecular weight of 221.69 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-5-(2-chloroprop-2-enylidene)-4-ethylidene-3-methanimidoylpyridin-2-amine is sourced from PubChem (CID 171556036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).