5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one

C8H7N5O — CID 91367909

IUPAC5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one
SMILESO=C1CCc2[nH]c3nnnnc3c2C1
InChIInChI=1S/C8H7N5O/c14-4-1-2-6-5(3-4)7-8(9-6)11-13-12-10-7/h1-3H2,(H,9,11,12)
InChIKeyRQRWIHUPSJVPKC-UHFFFAOYSA-N
MW189.18 g/mol
LogP-0.19
Rot. Bonds

About 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one

5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one (PubChem CID 91367909) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one.

Molecular Properties

Compound Name5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one
PubChem CID91367909
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one
SMILESO=C1CCc2[nH]c3nnnnc3c2C1
InChIInChI=1S/C8H7N5O/c14-4-1-2-6-5(3-4)7-8(9-6)11-13-12-10-7/h1-3H2,(H,9,11,12)
InChIKeyRQRWIHUPSJVPKC-UHFFFAOYSA-N
XLogP-0.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethyl-5H-pyrrolo[2,3-e]tetrazine
CID 20628650
8-Amino-5,6,7,8-tetrahydrotetrazino[5,6-b]indol-9-one
CID 90773632
5,6,7,8-Tetrahydrotetrazino[5,6-b]indol-9-one
CID 90815458

Frequently Asked Questions

What is the IUPAC name of 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one?
The IUPAC name of 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one (CID 91367909) is 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one.
What is the SMILES notation for 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one?
The canonical SMILES for 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one is O=C1CCc2[nH]c3nnnnc3c2C1.
What is the InChIKey of 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one?
The InChIKey is RQRWIHUPSJVPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c14-4-1-2-6-5(3-4)7-8(9-6)11-13-12-10-7/h1-3H2,(H,9,11,12).
What are the key properties of 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one?
5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one has a molecular weight of 189.18 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,9-tetrahydrotetrazino[5,6-b]indol-8-one is sourced from PubChem (CID 91367909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).