N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide

C10H15BrN2 — CID 123389724

IUPACN'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide
SMILESC=CC(Br)=CC=CC/N=C/NCC
InChIInChI=1S/C10H15BrN2/c1-3-10(11)7-5-6-8-13-9-12-4-2/h3,5-7,9H,1,4,8H2,2H3,(H,12,13)
InChIKeyZWFGOEZULSUBBR-UHFFFAOYSA-N
MW243.15 g/mol
LogP2.65
Rot. Bonds6

About N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide

N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide (PubChem CID 123389724) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide.

Molecular Properties

Compound NameN'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide
PubChem CID123389724
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC NameN'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide
SMILESC=CC(Br)=CC=CC/N=C/NCC
InChIInChI=1S/C10H15BrN2/c1-3-10(11)7-5-6-8-13-9-12-4-2/h3,5-7,9H,1,4,8H2,2H3,(H,12,13)
InChIKeyZWFGOEZULSUBBR-UHFFFAOYSA-N
XLogP2.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 52.65
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'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide?
The IUPAC name of N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide (CID 123389724) is N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide.
What is the SMILES notation for N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide?
The canonical SMILES for N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide is C=CC(Br)=CC=CC/N=C/NCC.
What is the InChIKey of N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide?
The InChIKey is ZWFGOEZULSUBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2/c1-3-10(11)7-5-6-8-13-9-12-4-2/h3,5-7,9H,1,4,8H2,2H3,(H,12,13).
What are the key properties of N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide?
N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide has a molecular weight of 243.15 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromohepta-2,4,6-trienyl)-N-ethylmethanimidamide is sourced from PubChem (CID 123389724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).