N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide

C10H13IN6O — CID 142730922

IUPACN-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN1N=Ic2c(N)ncnc21
InChIInChI=1S/C10H13IN6O/c1-2-7(18)13-4-3-5-17-10-8(11-16-17)9(12)14-6-15-10/h2,6H,1,3-5H2,(H,13,18)(H2,12,14,15)
InChIKeyUPACJUNETPEVNV-UHFFFAOYSA-N
MW360.16 g/mol
LogP0.81
Rot. Bonds5

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

N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide (PubChem CID 142730922) has the molecular formula C10H13IN6O and a molecular weight of 360.16 g/mol. Its IUPAC name is N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide
PubChem CID142730922
Molecular FormulaC10H13IN6O
Molecular Weight360.16 g/mol
Exact Mass360.02
IUPAC NameN-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN1N=Ic2c(N)ncnc21
InChIInChI=1S/C10H13IN6O/c1-2-7(18)13-4-3-5-17-10-8(11-16-17)9(12)14-6-15-10/h2,6H,1,3-5H2,(H,13,18)(H2,12,14,15)
InChIKeyUPACJUNETPEVNV-UHFFFAOYSA-N
XLogP0.81
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide?
The IUPAC name of N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide (CID 142730922) is N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide.
What is the SMILES notation for N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide?
The canonical SMILES for N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide is C=CC(=O)NCCCN1N=Ic2c(N)ncnc21.
What is the InChIKey of N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide?
The InChIKey is UPACJUNETPEVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN6O/c1-2-7(18)13-4-3-5-17-10-8(11-16-17)9(12)14-6-15-10/h2,6H,1,3-5H2,(H,13,18)(H2,12,14,15).
What are the key properties of N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide?
N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide has a molecular weight of 360.16 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propyl]prop-2-enamide is sourced from PubChem (CID 142730922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).