N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C14H14N4O2 — CID 15432802

IUPACN-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCc1cc2c3c(c1)cc(C(=O)N=C(N)N)n3CCC2=O
InChIInChI=1S/C14H14N4O2/c1-7-4-8-6-10(13(20)17-14(15)16)18-3-2-11(19)9(5-7)12(8)18/h4-6H,2-3H2,1H3,(H4,15,16,17,20)
InChIKeyKGSVKRQRUNTGOW-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.95
Rot. Bonds1

About N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 15432802) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID15432802
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC NameN-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCc1cc2c3c(c1)cc(C(=O)N=C(N)N)n3CCC2=O
InChIInChI=1S/C14H14N4O2/c1-7-4-8-6-10(13(20)17-14(15)16)18-3-2-11(19)9(5-7)12(8)18/h4-6H,2-3H2,1H3,(H4,15,16,17,20)
InChIKeyKGSVKRQRUNTGOW-UHFFFAOYSA-N
XLogP0.95
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 15432802) is N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is Cc1cc2c3c(c1)cc(C(=O)N=C(N)N)n3CCC2=O.
What is the InChIKey of N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is KGSVKRQRUNTGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-7-4-8-6-10(13(20)17-14(15)16)18-3-2-11(19)9(5-7)12(8)18/h4-6H,2-3H2,1H3,(H4,15,16,17,20).
What are the key properties of N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 270.29 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 15432802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).