4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile

C11H7N5O — CID 137174251

IUPAC4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile
SMILESCc1nn2c([nH]c(=O)c3cccnc32)c1C#N
InChIInChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17)
InChIKeyFIRSAIIBSBCBTF-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.75
Rot. Bonds

About 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile

4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile (PubChem CID 137174251) has the molecular formula C11H7N5O and a molecular weight of 225.21 g/mol. Its IUPAC name is 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile
PubChem CID137174251
Molecular FormulaC11H7N5O
Molecular Weight225.21 g/mol
Exact Mass225.07
IUPAC Name4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile
SMILESCc1nn2c([nH]c(=O)c3cccnc32)c1C#N
InChIInChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17)
InChIKeyFIRSAIIBSBCBTF-UHFFFAOYSA-N
XLogP0.75
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 936528
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CID 4169668
N-(5-cyano-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 71813958
4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118711846
N-ethyl-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118711847
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide
CID 662669
4-Ethyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile
CID 137642449
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[3-(ethylamino)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206360
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-(3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206380
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-propylpyridine-3-carboxamide
CID 118206581
4-(tert-butylamino)-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-(3-fluoro-3-methylbutyl)pyridine-3-carboxamide
CID 118206605
N-butyl-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile?
The IUPAC name of 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile (CID 137174251) is 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile.
What is the SMILES notation for 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile?
The canonical SMILES for 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile is Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N.
What is the InChIKey of 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile?
The InChIKey is FIRSAIIBSBCBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17).
What are the key properties of 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile?
4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile has a molecular weight of 225.21 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carbonitrile is sourced from PubChem (CID 137174251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).