(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide

C10H17BrN2 — CID 170214312

IUPAC(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(\C=N\[H])C(C)C(C)(C)C
InChIInChI=1S/C10H17BrN2/c1-7(10(2,3)4)8(6-12)5-9(11)13/h5-7,12-13H,1-4H3/b8-5+,12-6+,13-9-
InChIKeyHGUJENHSPIRIMG-RLLIAXTFSA-N
MW245.16 g/mol
LogP3.62
Rot. Bonds3

About (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide

(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide (PubChem CID 170214312) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide.

Molecular Properties

Compound Name(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide
PubChem CID170214312
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C=C(\C=N\[H])C(C)C(C)(C)C
InChIInChI=1S/C10H17BrN2/c1-7(10(2,3)4)8(6-12)5-9(11)13/h5-7,12-13H,1-4H3/b8-5+,12-6+,13-9-
InChIKeyHGUJENHSPIRIMG-RLLIAXTFSA-N
XLogP3.62
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide?
The IUPAC name of (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide (CID 170214312) is (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide.
What is the SMILES notation for (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide?
The canonical SMILES for (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide is [H]/N=C(Br)/C=C(\C=N\[H])C(C)C(C)(C)C.
What is the InChIKey of (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide?
The InChIKey is HGUJENHSPIRIMG-RLLIAXTFSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-7(10(2,3)4)8(6-12)5-9(11)13/h5-7,12-13H,1-4H3/b8-5+,12-6+,13-9-.
What are the key properties of (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide?
(Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide has a molecular weight of 245.16 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methanimidoyl-4,5,5-trimethylhex-2-enimidoyl bromide is sourced from PubChem (CID 170214312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).