2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine

C8H9ClN4 — CID 145296491

IUPAC2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine
SMILESC=C(Cl)/C=C\C(=C)/N=C(\N)NC#N
InChIInChI=1S/C8H9ClN4/c1-6(9)3-4-7(2)13-8(11)12-5-10/h3-4H,1-2H2,(H3,11,12,13)/b4-3-
InChIKeySVKAIHIHHVCRQU-ARJAWSKDSA-N
MW196.64 g/mol
LogP1.19
Rot. Bonds3

About 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine

2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine (PubChem CID 145296491) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine.

Molecular Properties

Compound Name2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine
PubChem CID145296491
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine
SMILESC=C(Cl)/C=C\C(=C)/N=C(\N)NC#N
InChIInChI=1S/C8H9ClN4/c1-6(9)3-4-7(2)13-8(11)12-5-10/h3-4H,1-2H2,(H3,11,12,13)/b4-3-
InChIKeySVKAIHIHHVCRQU-ARJAWSKDSA-N
XLogP1.19
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine?
The IUPAC name of 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine (CID 145296491) is 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine.
What is the SMILES notation for 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine?
The canonical SMILES for 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine is C=C(Cl)/C=C\C(=C)/N=C(\N)NC#N.
What is the InChIKey of 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine?
The InChIKey is SVKAIHIHHVCRQU-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H9ClN4/c1-6(9)3-4-7(2)13-8(11)12-5-10/h3-4H,1-2H2,(H3,11,12,13)/b4-3-.
What are the key properties of 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine?
2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine has a molecular weight of 196.64 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]-1-cyanoguanidine is sourced from PubChem (CID 145296491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).