1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine

C20H24N2O2 — CID 6954338

IUPAC1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)cc1
InChIInChI=1S/C20H24N2O2/c23-22(24)17-10-8-14(9-11-17)13-21-20-16-5-3-7-19(20)18-6-2-1-4-15(18)12-16/h8-11,13,16,19-20H,1-7,12H2/b21-13+/t16-,19-,20-/m0/s1
InChIKeyAGNSXOBSVWJNTP-VVCFHKFESA-N
MW324.42 g/mol
LogP5.07
Rot. Bonds3

About 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine

1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine (PubChem CID 6954338) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
PubChem CID6954338
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)cc1
InChIInChI=1S/C20H24N2O2/c23-22(24)17-10-8-14(9-11-17)13-21-20-16-5-3-7-19(20)18-6-2-1-4-15(18)12-16/h8-11,13,16,19-20H,1-7,12H2/b21-13+/t16-,19-,20-/m0/s1
InChIKeyAGNSXOBSVWJNTP-VVCFHKFESA-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-(3-nitrophenyl)-N-[(1S,9S,13R)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine
CID 6954309
N-cyclohexyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 23343969
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline
CID 11067706
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
2-(cyclohexyliminomethyl)-4-nitrobenzaldehyde
CID 142621685
1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
CID 59334459
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine
CID 160838877

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine (CID 6954338) is 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine is O=[N+]([O-])c1ccc(/C=N/[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
The InChIKey is AGNSXOBSVWJNTP-VVCFHKFESA-N. The full InChI is InChI=1S/C20H24N2O2/c23-22(24)17-10-8-14(9-11-17)13-21-20-16-5-3-7-19(20)18-6-2-1-4-15(18)12-16/h8-11,13,16,19-20H,1-7,12H2/b21-13+/t16-,19-,20-/m0/s1.
What are the key properties of 1-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine?
1-(4-nitrophenyl)-N-[(1S,9S,13S)-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-(4-nitrophenyl)-N-[(1S,9S,13S)-13-tricyclo[7.3.1.02,7]tridec-2(7)-enyl]methanimine is sourced from PubChem (CID 6954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).