2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate

C12H20N4O4 — CID 139060405

IUPAC2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate
SMILESC1Cc2nnc3c4c(nnc(c24)C1)CCC3.O.O.O.O
InChIInChI=1S/C12H12N4.4H2O/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7;;;;/h1-6H2;4*1H2
InChIKeyIBSFUJVVZSZAEB-UHFFFAOYSA-N
MW284.32 g/mol
LogP-1.90
Rot. Bonds

About 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate

2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate (PubChem CID 139060405) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate.

Molecular Properties

Compound Name2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate
PubChem CID139060405
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate
SMILESC1Cc2nnc3c4c(nnc(c24)C1)CCC3.O.O.O.O
InChIInChI=1S/C12H12N4.4H2O/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7;;;;/h1-6H2;4*1H2
InChIKeyIBSFUJVVZSZAEB-UHFFFAOYSA-N
XLogP-1.90
TPSA177.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3,4,7,8,9,10-Octahydrobenzo[c]cinnolin-1-one oxime
CID 135449189
1,2,3,6,7,8-Hexahydrocinnolino[5,4,3-cde]cinnoline
CID 255562
2,2,7,7-Tetramethyl-1,2,3,6,7,8-hexahydrocinnolino[5,4,3-cde]cinnoline
CID 255563
N-(3,4,7,8,9,10-hexahydro-2H-benzo[c]cinnolin-1-ylidene)hydroxylamine
CID 608327
3,4-Pentamethylene-5,6,7,8-tetrahydrocinnoline
CID 165339889
1-(Hydroxyimino)-2,3,4,7,8,9,10-heptahydrobenzo[1,2-c]cinnoline
CID 135473069
1,4,5,8-Tetramethylpyridazino[4,5-d]pyridazine trihydrate
CID 139060403
6,13-Dimethyl-2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene
CID 25243413

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate?
The IUPAC name of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate (CID 139060405) is 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate.
What is the SMILES notation for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate?
The canonical SMILES for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate is C1Cc2nnc3c4c(nnc(c24)C1)CCC3.O.O.O.O.
What is the InChIKey of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate?
The InChIKey is IBSFUJVVZSZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4.4H2O/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7;;;;/h1-6H2;4*1H2.
What are the key properties of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate?
2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate has a molecular weight of 284.32 g/mol, XLogP of -1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene;tetrahydrate is sourced from PubChem (CID 139060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).