5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene

C9H13IN4 — CID 165130613

IUPAC5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene
SMILESCCC1=NI=Nc2nn(C(C)C)cc21
InChIInChI=1S/C9H13IN4/c1-4-8-7-5-14(6(2)3)13-9(7)12-10-11-8/h5-6H,4H2,1-3H3
InChIKeyACJXAYFWKPHOJW-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.38
Rot. Bonds2

About 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene

5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene (PubChem CID 165130613) has the molecular formula C9H13IN4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene
PubChem CID165130613
Molecular FormulaC9H13IN4
Molecular Weight304.14 g/mol
Exact Mass304.02
IUPAC Name5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene
SMILESCCC1=NI=Nc2nn(C(C)C)cc21
InChIInChI=1S/C9H13IN4/c1-4-8-7-5-14(6(2)3)13-9(7)12-10-11-8/h5-6H,4H2,1-3H3
InChIKeyACJXAYFWKPHOJW-UHFFFAOYSA-N
XLogP3.38
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2-methylpropyl)-1H-pyrazol-3-amine
CID 84107341
6-(1-Methylpyrazol-4-yl)-4,5-dihydropyridazin-3-amine
CID 64690324
1-Propan-2-yl-4-propylpyrazole
CID 89030943
2,6-Dimethyl-4,5-dihydropyrazolo[3,4-b]pyridine
CID 90364017
2,5-Dimethyl-4,5-dihydropyrazolo[3,4-b]pyridine
CID 90364024
4-(2-Methylsulfanyl-4,5-dihydropyrimidin-6-yl)-1-propan-2-ylpyrazol-3-amine
CID 123607380
4-Butyl-1-methylpyrazol-3-amine
CID 141432015
10-Propyl-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-amine
CID 143757773
10-Ethenyl-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 143757781
(NE,1E)-N-[1-(1-propan-2-ylpyrazol-4-yl)propylidene]ethanehydrazonoyl chloride
CID 144581368
(E)-N-(propan-2-ylideneamino)-1-(1-propan-2-ylpyrazol-4-yl)propan-1-imine
CID 144581421
3-Methyl-6-(1-methylpyrazol-4-yl)-4,5-dihydropyridazine
CID 145533689

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene?
The IUPAC name of 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene (CID 165130613) is 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene.
What is the SMILES notation for 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene?
The canonical SMILES for 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene is CCC1=NI=Nc2nn(C(C)C)cc21.
What is the InChIKey of 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene?
The InChIKey is ACJXAYFWKPHOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4/c1-4-8-7-5-14(6(2)3)13-9(7)12-10-11-8/h5-6H,4H2,1-3H3.
What are the key properties of 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene?
5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene has a molecular weight of 304.14 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-propan-2-yl-3λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraene is sourced from PubChem (CID 165130613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).