(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine

C10H16IN3 — CID 137285303

IUPAC(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine
SMILESC=C1/C=C\N(C)C(I)C/C(=N\CC)N1
InChIInChI=1S/C10H16IN3/c1-4-12-10-7-9(11)14(3)6-5-8(2)13-10/h5-6,9H,2,4,7H2,1,3H3,(H,12,13)/b6-5-
InChIKeyXTCNHRWYIFYLDL-WAYWQWQTSA-N
MW305.16 g/mol
LogP2.12
Rot. Bonds1

About (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine

(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine (PubChem CID 137285303) has the molecular formula C10H16IN3 and a molecular weight of 305.16 g/mol. Its IUPAC name is (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine.

Molecular Properties

Compound Name(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine
PubChem CID137285303
Molecular FormulaC10H16IN3
Molecular Weight305.16 g/mol
Exact Mass305.04
IUPAC Name(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine
SMILESC=C1/C=C\N(C)C(I)C/C(=N\CC)N1
InChIInChI=1S/C10H16IN3/c1-4-12-10-7-9(11)14(3)6-5-8(2)13-10/h5-6,9H,2,4,7H2,1,3H3,(H,12,13)/b6-5-
InChIKeyXTCNHRWYIFYLDL-WAYWQWQTSA-N
XLogP2.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine?
The IUPAC name of (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine (CID 137285303) is (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine.
What is the SMILES notation for (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine?
The canonical SMILES for (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine is C=C1/C=C\N(C)C(I)C/C(=N\CC)N1.
What is the InChIKey of (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine?
The InChIKey is XTCNHRWYIFYLDL-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H16IN3/c1-4-12-10-7-9(11)14(3)6-5-8(2)13-10/h5-6,9H,2,4,7H2,1,3H3,(H,12,13)/b6-5-.
What are the key properties of (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine?
(7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine has a molecular weight of 305.16 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-ethyl-2-iodo-1-methyl-6-methylidene-2,3-dihydro-1,5-diazocin-4-imine is sourced from PubChem (CID 137285303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).