N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

C9H9N5O — CID 70557874

IUPACN-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
SMILESCCNc1ncc2c(n1)-c1nonc1C2
InChIInChI=1S/C9H9N5O/c1-2-10-9-11-4-5-3-6-8(7(5)12-9)14-15-13-6/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyBPPDFLFXGKYRHD-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.86
Rot. Bonds2

About N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine

N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (PubChem CID 70557874) has the molecular formula C9H9N5O and a molecular weight of 203.20 g/mol. Its IUPAC name is N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.

Molecular Properties

Compound NameN-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
PubChem CID70557874
Molecular FormulaC9H9N5O
Molecular Weight203.20 g/mol
Exact Mass203.08
IUPAC NameN-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
SMILESCCNc1ncc2c(n1)-c1nonc1C2
InChIInChI=1S/C9H9N5O/c1-2-10-9-11-4-5-3-6-8(7(5)12-9)14-15-13-6/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyBPPDFLFXGKYRHD-UHFFFAOYSA-N
XLogP0.86
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The IUPAC name of N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine (CID 70557874) is N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine.
What is the SMILES notation for N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The canonical SMILES for N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is CCNc1ncc2c(n1)-c1nonc1C2.
What is the InChIKey of N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
The InChIKey is BPPDFLFXGKYRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c1-2-10-9-11-4-5-3-6-8(7(5)12-9)14-15-13-6/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine?
N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine has a molecular weight of 203.20 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxa-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine is sourced from PubChem (CID 70557874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).