3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium

C9H14IN3+2 — CID 163815203

IUPAC3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium
SMILESCC(=CC=[NH2+])[NH+]1C=C(C2CC2)N=I1
InChIInChI=1S/C9H12IN3/c1-7(4-5-11)13-6-9(12-10-13)8-2-3-8/h4-6,8,11H,2-3H2,1H3/p+2
InChIKeyNQSWMROYSFJFAP-UHFFFAOYSA-P
MW291.14 g/mol
LogP-0.06
Rot. Bonds3

About 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium

3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium (PubChem CID 163815203) has the molecular formula C9H14IN3+2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium.

Molecular Properties

Compound Name3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium
PubChem CID163815203
Molecular FormulaC9H14IN3+2
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium
SMILESCC(=CC=[NH2+])[NH+]1C=C(C2CC2)N=I1
InChIInChI=1S/C9H12IN3/c1-7(4-5-11)13-6-9(12-10-13)8-2-3-8/h4-6,8,11H,2-3H2,1H3/p+2
InChIKeyNQSWMROYSFJFAP-UHFFFAOYSA-P
XLogP-0.06
TPSA42.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium?
The IUPAC name of 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium (CID 163815203) is 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium.
What is the SMILES notation for 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium?
The canonical SMILES for 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium is CC(=CC=[NH2+])[NH+]1C=C(C2CC2)N=I1.
What is the InChIKey of 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium?
The InChIKey is NQSWMROYSFJFAP-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H12IN3/c1-7(4-5-11)13-6-9(12-10-13)8-2-3-8/h4-6,8,11H,2-3H2,1H3/p+2.
What are the key properties of 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium?
3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium has a molecular weight of 291.14 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-1λ3-ioda-5-aza-2-azoniacyclopenta-3,5-dien-2-yl)but-2-enylideneazanium is sourced from PubChem (CID 163815203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).