N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide

C8H11ClN2 — CID 88578735

IUPACN'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide
SMILESC/C=C\C(=C/C=C/Cl)\N=C\N
InChIInChI=1S/C8H11ClN2/c1-2-4-8(11-7-10)5-3-6-9/h2-7H,1H3,(H2,10,11)/b4-2-,6-3+,8-5+
InChIKeyUPWZNJHKURMMOH-VVLKWLIRSA-N
MW170.64 g/mol
LogP2.19
Rot. Bonds3

About N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide

N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide (PubChem CID 88578735) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide
PubChem CID88578735
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC NameN'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide
SMILESC/C=C\C(=C/C=C/Cl)\N=C\N
InChIInChI=1S/C8H11ClN2/c1-2-4-8(11-7-10)5-3-6-9/h2-7H,1H3,(H2,10,11)/b4-2-,6-3+,8-5+
InChIKeyUPWZNJHKURMMOH-VVLKWLIRSA-N
XLogP2.19
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide?
The IUPAC name of N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide (CID 88578735) is N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide.
What is the SMILES notation for N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide?
The canonical SMILES for N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide is C/C=C\C(=C/C=C/Cl)\N=C\N.
What is the InChIKey of N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide?
The InChIKey is UPWZNJHKURMMOH-VVLKWLIRSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-2-4-8(11-7-10)5-3-6-9/h2-7H,1H3,(H2,10,11)/b4-2-,6-3+,8-5+.
What are the key properties of N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide?
N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide has a molecular weight of 170.64 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide is sourced from PubChem (CID 88578735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).