N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

C12H10N8O — CID 4556314

IUPACN-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESCc1ccc(Nc2nc3nonc3n3nnnc23)cc1C
InChIInChI=1S/C12H10N8O/c1-6-3-4-8(5-7(6)2)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h3-5H,1-2H3,(H,13,14,16)
InChIKeyDHUOJPGNITYNEZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.42
Rot. Bonds2

About N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (PubChem CID 4556314) has the molecular formula C12H10N8O and a molecular weight of 282.27 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
PubChem CID4556314
Molecular FormulaC12H10N8O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESCc1ccc(Nc2nc3nonc3n3nnnc23)cc1C
InChIInChI=1S/C12H10N8O/c1-6-3-4-8(5-7(6)2)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h3-5H,1-2H3,(H,13,14,16)
InChIKeyDHUOJPGNITYNEZ-UHFFFAOYSA-N
XLogP1.42
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (CID 4556314) is N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is Cc1ccc(Nc2nc3nonc3n3nnnc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The InChIKey is DHUOJPGNITYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8O/c1-6-3-4-8(5-7(6)2)13-9-11-15-18-19-20(11)12-10(14-9)16-21-17-12/h3-5H,1-2H3,(H,13,14,16).
What are the key properties of N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine has a molecular weight of 282.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-oxa-1,3,5,7,10,11,12-heptazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is sourced from PubChem (CID 4556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).