(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine

C9H15ClN2 — CID 174030403

IUPAC(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine
SMILESC=N/C(=C\C=NCCl)C(C)CC
InChIInChI=1S/C9H15ClN2/c1-4-8(2)9(11-3)5-6-12-7-10/h5-6,8H,3-4,7H2,1-2H3/b9-5-,12-6?
InChIKeyIHENGMDMEQROAB-CDZVIQFASA-N
MW186.69 g/mol
LogP2.88
Rot. Bonds5

About (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine

(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine (PubChem CID 174030403) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine.

Molecular Properties

Compound Name(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine
PubChem CID174030403
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine
SMILESC=N/C(=C\C=NCCl)C(C)CC
InChIInChI=1S/C9H15ClN2/c1-4-8(2)9(11-3)5-6-12-7-10/h5-6,8H,3-4,7H2,1-2H3/b9-5-,12-6?
InChIKeyIHENGMDMEQROAB-CDZVIQFASA-N
XLogP2.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine?
The IUPAC name of (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine (CID 174030403) is (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine.
What is the SMILES notation for (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine?
The canonical SMILES for (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine is C=N/C(=C\C=NCCl)C(C)CC.
What is the InChIKey of (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine?
The InChIKey is IHENGMDMEQROAB-CDZVIQFASA-N. The full InChI is InChI=1S/C9H15ClN2/c1-4-8(2)9(11-3)5-6-12-7-10/h5-6,8H,3-4,7H2,1-2H3/b9-5-,12-6?.
What are the key properties of (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine?
(Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine has a molecular weight of 186.69 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-(chloromethyl)-4-methyl-3-N-methylidenehex-2-ene-1,3-diimine is sourced from PubChem (CID 174030403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).