1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine

C20H24N2O2 — CID 6954309

IUPAC1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/[C@@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c1
InChIInChI=1S/C20H24N2O2/c23-22(24)17-8-3-5-14(11-17)13-21-20-16-7-4-10-19(20)18-9-2-1-6-15(18)12-16/h3,5,8,11,13,16,19-20H,1-2,4,6-7,9-10,12H2/b21-13+/t16-,19-,20+/m0/s1
InChIKeyPLBLXJMHUYUZIW-ZIEHKSSRSA-N
MW324.42 g/mol
LogP5.07
Rot. Bonds3

About 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine

1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine (PubChem CID 6954309) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
PubChem CID6954309
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/[C@@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c1
InChIInChI=1S/C20H24N2O2/c23-22(24)17-8-3-5-14(11-17)13-21-20-16-7-4-10-19(20)18-9-2-1-6-15(18)12-16/h3,5,8,11,13,16,19-20H,1-2,4,6-7,9-10,12H2/b21-13+/t16-,19-,20+/m0/s1
InChIKeyPLBLXJMHUYUZIW-ZIEHKSSRSA-N
XLogP5.07
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
CID 6954338
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612
CID 175409039
CID 175409039
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
N-[(3-nitrophenyl)methylideneamino]piperidin-1-amine
CID 67120811
(2R)-1-[(Z)-(3-nitrophenyl)methylideneamino]piperidine-2-carboxylic acid
CID 92534481
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The IUPAC name of 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine (CID 6954309) is 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The canonical SMILES for 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine is O=[N+]([O-])c1cccc(/C=N/[C@@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The InChIKey is PLBLXJMHUYUZIW-ZIEHKSSRSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-22(24)17-8-3-5-14(11-17)13-21-20-16-7-4-10-19(20)18-9-2-1-6-15(18)12-16/h3,5,8,11,13,16,19-20H,1-2,4,6-7,9-10,12H2/b21-13+/t16-,19-,20+/m0/s1.
What are the key properties of 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine has a molecular weight of 324.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine is sourced from PubChem (CID 6954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).