1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine

C12H12N2 — CID 57191331

IUPAC1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine
SMILES[H]/N=C1\C=C2CC=CC3=C2N(CC=C3)C1
InChIInChI=1S/C12H12N2/c13-11-7-10-4-1-3-9-5-2-6-14(8-11)12(9)10/h1-3,5,7,13H,4,6,8H2/b13-11+
InChIKeyKXRHDDBCMNAAIY-ACCUITESSA-N
MW184.24 g/mol
LogP2.03
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine

1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine (PubChem CID 57191331) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine
PubChem CID57191331
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine
SMILES[H]/N=C1\C=C2CC=CC3=C2N(CC=C3)C1
InChIInChI=1S/C12H12N2/c13-11-7-10-4-1-3-9-5-2-6-14(8-11)12(9)10/h1-3,5,7,13H,4,6,8H2/b13-11+
InChIKeyKXRHDDBCMNAAIY-ACCUITESSA-N
XLogP2.03
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine with MolForge

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Related Compounds

6-Ethyl-3-imino-5-methyl-3,5-dihydrophenanthridin-8-amine--hydrogen bromide (1/1)
CID 138399966
1,6-Dihydrobenzo[a]quinolizin-2-imine
CID 91293056
6,7-Dihydroindolo[2,3-a]quinolizine
CID 85538892
1-Azatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-6-ylmethanamine
CID 20490859
3,4-Dihydroquinolizin-2-imine
CID 57212041
1,4-Diazatricyclo[7.3.1.05,13]trideca-2,4,7,9(13),10-pentaene
CID 69345662
6-Imino-10-methyl-1,2-dihydroacridin-3-amine
CID 136209572
(Z,2Z,3E)-N-but-1-en-2-yl-3-ethylidene-6-imino-N-methyl-2-propylidenehept-4-en-1-amine
CID 139504048
3,6,10-Triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,4,6,8,12,14,16-heptaene
CID 149253814
(6Z)-6-(4-aminocyclohexa-2,4-dien-1-ylidene)-3-imino-N,N-bis(prop-2-enyl)cyclohexa-1,4-dien-1-amine
CID 164078124
1-Methylquinolin-5-imine;hydroiodide
CID 175647763
5,7-dihydro-4H-pyrrolo[3,2-i]phenanthridine
CID 101239106

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine (CID 57191331) is 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine is [H]/N=C1\C=C2CC=CC3=C2N(CC=C3)C1.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine?
The InChIKey is KXRHDDBCMNAAIY-ACCUITESSA-N. The full InChI is InChI=1S/C12H12N2/c13-11-7-10-4-1-3-9-5-2-6-14(8-11)12(9)10/h1-3,5,7,13H,4,6,8H2/b13-11+.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine?
1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine has a molecular weight of 184.24 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine is sourced from PubChem (CID 57191331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).