N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine

C12H12N8O2 — CID 71548591

IUPACN-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine
SMILESCNC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1
InChIInChI=1S/C12H12N8O2/c1-13-7-4-18(5-7)11-12-17-15-6-19(12)9-2-8(20(21)22)3-14-10(9)16-11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyMSBQKMIKJYWQLY-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.01
Rot. Bonds3

About N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine

N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine (PubChem CID 71548591) has the molecular formula C12H12N8O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine.

Molecular Properties

Compound NameN-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine
PubChem CID71548591
Molecular FormulaC12H12N8O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC NameN-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine
SMILESCNC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1
InChIInChI=1S/C12H12N8O2/c1-13-7-4-18(5-7)11-12-17-15-6-19(12)9-2-8(20(21)22)3-14-10(9)16-11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyMSBQKMIKJYWQLY-UHFFFAOYSA-N
XLogP-0.01
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine?
The IUPAC name of N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine (CID 71548591) is N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine.
What is the SMILES notation for N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine?
The canonical SMILES for N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine is CNC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1.
What is the InChIKey of N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine?
The InChIKey is MSBQKMIKJYWQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O2/c1-13-7-4-18(5-7)11-12-17-15-6-19(12)9-2-8(20(21)22)3-14-10(9)16-11/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine?
N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine has a molecular weight of 300.28 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-amine is sourced from PubChem (CID 71548591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).