(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine

C6H9ClN2 — CID 90895185

IUPAC(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine
SMILESC=N/C(Cl)=C\C(C)=N\C
InChIInChI=1S/C6H9ClN2/c1-5(8-2)4-6(7)9-3/h4H,3H2,1-2H3/b6-4-,8-5+
InChIKeyNRVUDZZXHMWCMM-QXMOYCCXSA-N
MW144.60 g/mol
LogP1.86
Rot. Bonds2

About (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine

(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine (PubChem CID 90895185) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine.

Molecular Properties

Compound Name(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine
PubChem CID90895185
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine
SMILESC=N/C(Cl)=C\C(C)=N\C
InChIInChI=1S/C6H9ClN2/c1-5(8-2)4-6(7)9-3/h4H,3H2,1-2H3/b6-4-,8-5+
InChIKeyNRVUDZZXHMWCMM-QXMOYCCXSA-N
XLogP1.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine?
The IUPAC name of (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine (CID 90895185) is (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine.
What is the SMILES notation for (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine?
The canonical SMILES for (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine is C=N/C(Cl)=C\C(C)=N\C.
What is the InChIKey of (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine?
The InChIKey is NRVUDZZXHMWCMM-QXMOYCCXSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-5(8-2)4-6(7)9-3/h4H,3H2,1-2H3/b6-4-,8-5+.
What are the key properties of (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine?
(E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine has a molecular weight of 144.60 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-2-N-methyl-4-N-methylidenebut-3-ene-2,4-diimine is sourced from PubChem (CID 90895185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).