N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C13H13N5O — CID 645518

IUPACN-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESc1coc(CNc2c3c(nc4ncnn24)CCC3)c1
InChIInChI=1S/C13H13N5O/c1-4-10-11(5-1)17-13-15-8-16-18(13)12(10)14-7-9-3-2-6-19-9/h2-3,6,8,14H,1,4-5,7H2
InChIKeyDNMPRMUMVZAOLB-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.82
Rot. Bonds3

About N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 645518) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID645518
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESc1coc(CNc2c3c(nc4ncnn24)CCC3)c1
InChIInChI=1S/C13H13N5O/c1-4-10-11(5-1)17-13-15-8-16-18(13)12(10)14-7-9-3-2-6-19-9/h2-3,6,8,14H,1,4-5,7H2
InChIKeyDNMPRMUMVZAOLB-UHFFFAOYSA-N
XLogP1.82
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 645518) is N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is c1coc(CNc2c3c(nc4ncnn24)CCC3)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is DNMPRMUMVZAOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-4-10-11(5-1)17-13-15-8-16-18(13)12(10)14-7-9-3-2-6-19-9/h2-3,6,8,14H,1,4-5,7H2.
What are the key properties of N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 255.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).