(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C8H14N6 — CID 63149799

IUPAC(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1nnnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H14N6/c1-13-8(10-11-12-13)14-3-2-6-4-9-5-7(6)14/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyPBMMGFUNBFMRJK-NKWVEPMBSA-N
MW194.24 g/mol
LogP-0.99
Rot. Bonds1

About (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 63149799) has the molecular formula C8H14N6 and a molecular weight of 194.24 g/mol. Its IUPAC name is (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID63149799
Molecular FormulaC8H14N6
Molecular Weight194.24 g/mol
Exact Mass194.13
IUPAC Name(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1nnnc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H14N6/c1-13-8(10-11-12-13)14-3-2-6-4-9-5-7(6)14/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyPBMMGFUNBFMRJK-NKWVEPMBSA-N
XLogP-0.99
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 63149799) is (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cn1nnnc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is PBMMGFUNBFMRJK-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14N6/c1-13-8(10-11-12-13)14-3-2-6-4-9-5-7(6)14/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 194.24 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(1-methyltetrazol-5-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 63149799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).