(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C18H22N6O2 — CID 124529988

IUPAC(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC1(C)C[C@H]2C[C@@]1(C)CN2c1ccc([N+](=O)[O-])cc1/C=N\n1cnnc1
InChIInChI=1S/C18H22N6O2/c1-17(2)7-15-8-18(17,3)10-23(15)16-5-4-14(24(25)26)6-13(16)9-21-22-11-19-20-12-22/h4-6,9,11-12,15H,7-8,10H2,1-3H3/b21-9-/t15-,18-/m0/s1
InChIKeyPYEWWBPDYIAPIZ-NWQROTMLSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds4

About (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 124529988) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID124529988
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC1(C)C[C@H]2C[C@@]1(C)CN2c1ccc([N+](=O)[O-])cc1/C=N\n1cnnc1
InChIInChI=1S/C18H22N6O2/c1-17(2)7-15-8-18(17,3)10-23(15)16-5-4-14(24(25)26)6-13(16)9-21-22-11-19-20-12-22/h4-6,9,11-12,15H,7-8,10H2,1-3H3/b21-9-/t15-,18-/m0/s1
InChIKeyPYEWWBPDYIAPIZ-NWQROTMLSA-N
XLogP3.08
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine with MolForge

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Related Compounds

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1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
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1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
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(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
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(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
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(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine
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1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
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(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 124529988) is (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is CC1(C)C[C@H]2C[C@@]1(C)CN2c1ccc([N+](=O)[O-])cc1/C=N\n1cnnc1.
What is the InChIKey of (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is PYEWWBPDYIAPIZ-NWQROTMLSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-17(2)7-15-8-18(17,3)10-23(15)16-5-4-14(24(25)26)6-13(16)9-21-22-11-19-20-12-22/h4-6,9,11-12,15H,7-8,10H2,1-3H3/b21-9-/t15-,18-/m0/s1.
What are the key properties of (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 354.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-nitro-2-[(1S,4R)-4,5,5-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 124529988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).