N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C11H11N5 — CID 43816949

IUPACN-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESC#CCNc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C11H11N5/c1-2-6-12-10-8-4-3-5-9(8)15-11-13-7-14-16(10)11/h1,7,12H,3-6H2
InChIKeyRCNQJHZBLFZPCN-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.66
Rot. Bonds2

About N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 43816949) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID43816949
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC NameN-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESC#CCNc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C11H11N5/c1-2-6-12-10-8-4-3-5-9(8)15-11-13-7-14-16(10)11/h1,7,12H,3-6H2
InChIKeyRCNQJHZBLFZPCN-UHFFFAOYSA-N
XLogP0.66
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 43816949) is N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is C#CCNc1c2c(nc3ncnn13)CCC2.
What is the InChIKey of N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is RCNQJHZBLFZPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-2-6-12-10-8-4-3-5-9(8)15-11-13-7-14-16(10)11/h1,7,12H,3-6H2.
What are the key properties of N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 213.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 43816949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).