1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one

C11H13IN6O — CID 142730913

IUPAC1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C11H13IN6O/c1-2-8(19)17-4-3-7(5-17)18-11-9(12-16-18)10(13)14-6-15-11/h2,6-7H,1,3-5H2,(H2,13,14,15)
InChIKeyPRBWHPPUTMJFKT-UHFFFAOYSA-N
MW372.17 g/mol
LogP0.90
Rot. Bonds2

About 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 142730913) has the molecular formula C11H13IN6O and a molecular weight of 372.17 g/mol. Its IUPAC name is 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID142730913
Molecular FormulaC11H13IN6O
Molecular Weight372.17 g/mol
Exact Mass372.02
IUPAC Name1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C11H13IN6O/c1-2-8(19)17-4-3-7(5-17)18-11-9(12-16-18)10(13)14-6-15-11/h2,6-7H,1,3-5H2,(H2,13,14,15)
InChIKeyPRBWHPPUTMJFKT-UHFFFAOYSA-N
XLogP0.90
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 142730913) is 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PRBWHPPUTMJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN6O/c1-2-8(19)17-4-3-7(5-17)18-11-9(12-16-18)10(13)14-6-15-11/h2,6-7H,1,3-5H2,(H2,13,14,15).
What are the key properties of 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 372.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142730913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).