(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine

C9H13I2N — CID 155017525

IUPAC(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine
SMILESCC/N=C(C(/I)=C\CI)\C1CC1
InChIInChI=1S/C9H13I2N/c1-2-12-9(7-3-4-7)8(11)5-6-10/h5,7H,2-4,6H2,1H3/b8-5+,12-9+
InChIKeyLGAOHUZZBSZJMC-LRELXJSQSA-N
MW389.02 g/mol
LogP3.61
Rot. Bonds4

About (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine

(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine (PubChem CID 155017525) has the molecular formula C9H13I2N and a molecular weight of 389.02 g/mol. Its IUPAC name is (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine
PubChem CID155017525
Molecular FormulaC9H13I2N
Molecular Weight389.02 g/mol
Exact Mass388.91
IUPAC Name(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine
SMILESCC/N=C(C(/I)=C\CI)\C1CC1
InChIInChI=1S/C9H13I2N/c1-2-12-9(7-3-4-7)8(11)5-6-10/h5,7H,2-4,6H2,1H3/b8-5+,12-9+
InChIKeyLGAOHUZZBSZJMC-LRELXJSQSA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.02
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90905746
N-ethylpropanimidoyl iodide
CID 134920122
1-cyclopropyl-2-methyl-N-propylpropan-1-imine
CID 123343468
N-amino-N'-ethylcyclooctanecarboximidamide
CID 65020858
(E)-4-cyclohexyl-N-ethylpent-3-en-2-imine
CID 142125943
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
[(E)-hex-2-en-2-yl]cyclopropane
CID 23063598
[(2E,4Z)-1-iodohepta-2,4-dien-3-yl]-(4-methylcyclohex-2-en-1-yl)diazene
CID 145373801
(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one
CID 87621814
1-cyclopropyl-2-ethyl-1-(3-methylbutyl)guanidine
CID 78989365
3-N-[(1Z)-buta-1,3-dienyl]-1-cyclopropyl-2-ethylidene-1-N-[(Z)-prop-1-enyl]pentane-1,3-diimine
CID 172585384
(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol
CID 134221017

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine?
The IUPAC name of (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine (CID 155017525) is (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine.
What is the SMILES notation for (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine?
The canonical SMILES for (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine is CC/N=C(C(/I)=C\CI)\C1CC1.
What is the InChIKey of (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine?
The InChIKey is LGAOHUZZBSZJMC-LRELXJSQSA-N. The full InChI is InChI=1S/C9H13I2N/c1-2-12-9(7-3-4-7)8(11)5-6-10/h5,7H,2-4,6H2,1H3/b8-5+,12-9+.
What are the key properties of (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine?
(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine has a molecular weight of 389.02 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine is sourced from PubChem (CID 155017525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).