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

C9H11IN6O — CID 142730912

IUPACN-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1N=Ic2c(N)ncnc21
InChIInChI=1S/C9H11IN6O/c1-2-6(17)12-3-4-16-9-7(10-15-16)8(11)13-5-14-9/h2,5H,1,3-4H2,(H,12,17)(H2,11,13,14)
InChIKeyUQODCSJLOJEBFT-UHFFFAOYSA-N
MW346.13 g/mol
LogP0.42
Rot. Bonds4

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

N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide (PubChem CID 142730912) has the molecular formula C9H11IN6O and a molecular weight of 346.13 g/mol. Its IUPAC name is N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide
PubChem CID142730912
Molecular FormulaC9H11IN6O
Molecular Weight346.13 g/mol
Exact Mass346.00
IUPAC NameN-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1N=Ic2c(N)ncnc21
InChIInChI=1S/C9H11IN6O/c1-2-6(17)12-3-4-16-9-7(10-15-16)8(11)13-5-14-9/h2,5H,1,3-4H2,(H,12,17)(H2,11,13,14)
InChIKeyUQODCSJLOJEBFT-UHFFFAOYSA-N
XLogP0.42
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 50.42
H-Bond Donors ≤ 52
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 N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide (CID 142730912) is N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide is C=CC(=O)NCCN1N=Ic2c(N)ncnc21.
What is the InChIKey of N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide?
The InChIKey is UQODCSJLOJEBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN6O/c1-2-6(17)12-3-4-16-9-7(10-15-16)8(11)13-5-14-9/h2,5H,1,3-4H2,(H,12,17)(H2,11,13,14).
What are the key properties of N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide?
N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide has a molecular weight of 346.13 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 142730912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).