(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole

C20H18N4O4 — CID 7470480

IUPAC(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
SMILESO=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN[C@H]3c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O4/c25-23(26)16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)21-22-20(18)15-5-2-8-17(12-15)24(27)28/h1-2,4-5,7-8,10-12,18,20,22H,3,6,9H2/b14-10+/t18-,20-/m0/s1
InChIKeyRGRTYFKGIAIUIH-IWHMKKCGSA-N
MW378.39 g/mol
LogP4.39
Rot. Bonds4

About (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole

(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole (PubChem CID 7470480) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole.

Molecular Properties

Compound Name(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
PubChem CID7470480
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
SMILESO=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN[C@H]3c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O4/c25-23(26)16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)21-22-20(18)15-5-2-8-17(12-15)24(27)28/h1-2,4-5,7-8,10-12,18,20,22H,3,6,9H2/b14-10+/t18-,20-/m0/s1
InChIKeyRGRTYFKGIAIUIH-IWHMKKCGSA-N
XLogP4.39
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 51668950
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 4108143
1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 98393824
[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 40737895
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6156085
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
3-(3-nitrophenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539146
(3-nitrophenyl)cycloheptane
CID 142001294
CID 101144179
CID 101144179

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The IUPAC name of (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole (CID 7470480) is (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole.
What is the SMILES notation for (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The canonical SMILES for (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is O=[N+]([O-])c1cccc(/C=C2\CCC[C@H]3C2=NN[C@H]3c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
The InChIKey is RGRTYFKGIAIUIH-IWHMKKCGSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-23(26)16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)21-22-20(18)15-5-2-8-17(12-15)24(27)28/h1-2,4-5,7-8,10-12,18,20,22H,3,6,9H2/b14-10+/t18-,20-/m0/s1.
What are the key properties of (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole?
(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole has a molecular weight of 378.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is sourced from PubChem (CID 7470480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).