N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine

C10H15ClN2 — CID 166669852

IUPACN-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine
SMILESC=N/C(Cl)=C\C=C(/CC)N=C(C)C
InChIInChI=1S/C10H15ClN2/c1-5-9(13-8(2)3)6-7-10(11)12-4/h6-7H,4-5H2,1-3H3/b9-6+,10-7-
InChIKeyWKVJCKSAYICPIU-FPXDHTHPSA-N
MW198.70 g/mol
LogP3.54
Rot. Bonds4

About N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine

N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine (PubChem CID 166669852) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine
PubChem CID166669852
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC NameN-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine
SMILESC=N/C(Cl)=C\C=C(/CC)N=C(C)C
InChIInChI=1S/C10H15ClN2/c1-5-9(13-8(2)3)6-7-10(11)12-4/h6-7H,4-5H2,1-3H3/b9-6+,10-7-
InChIKeyWKVJCKSAYICPIU-FPXDHTHPSA-N
XLogP3.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 53.54
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine?
The IUPAC name of N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine (CID 166669852) is N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine.
What is the SMILES notation for N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine?
The canonical SMILES for N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine is C=N/C(Cl)=C\C=C(/CC)N=C(C)C.
What is the InChIKey of N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine?
The InChIKey is WKVJCKSAYICPIU-FPXDHTHPSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-5-9(13-8(2)3)6-7-10(11)12-4/h6-7H,4-5H2,1-3H3/b9-6+,10-7-.
What are the key properties of N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine?
N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine has a molecular weight of 198.70 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-chloro-6-(methylideneamino)hexa-3,5-dien-3-yl]propan-2-imine is sourced from PubChem (CID 166669852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).