(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine

C17H21N3O2 — CID 9113913

IUPAC(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C\c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C17H21N3O2/c1-16(2)13-8-9-17(16,3)15(10-13)19-18-11-12-4-6-14(7-5-12)20(21)22/h4-7,11,13H,8-10H2,1-3H3/b18-11-,19-15+/t13-,17+/m1/s1
InChIKeyFNVVIQLZNUBUCJ-ZBTNNIPRSA-N
MW299.37 g/mol
LogP4.22
Rot. Bonds3

About (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine

(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine (PubChem CID 9113913) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
PubChem CID9113913
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C\c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C17H21N3O2/c1-16(2)13-8-9-17(16,3)15(10-13)19-18-11-12-4-6-14(7-5-12)20(21)22/h4-7,11,13H,8-10H2,1-3H3/b18-11-,19-15+/t13-,17+/m1/s1
InChIKeyFNVVIQLZNUBUCJ-ZBTNNIPRSA-N
XLogP4.22
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136678673
N-[(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 4621800
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 8005097
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(2E,5R)-5-methyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135903534
1-(4-nitrophenyl)-N-[[(1S,8S)-3-tricyclo[4.3.1.13,8]undecanyl]methyl]methanimine
CID 98137043
(2E)-5-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135631928
4-bromo-3-nitro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371394
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938

Frequently Asked Questions

What is the IUPAC name of (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine (CID 9113913) is (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C\c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is FNVVIQLZNUBUCJ-ZBTNNIPRSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-16(2)13-8-9-17(16,3)15(10-13)19-18-11-12-4-6-14(7-5-12)20(21)22/h4-7,11,13H,8-10H2,1-3H3/b18-11-,19-15+/t13-,17+/m1/s1.
What are the key properties of (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine?
(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 299.37 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 9113913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).