[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine

C14H18N6O2 — CID 835463

IUPAC[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
SMILESNN=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H18N6O2/c15-16-13(11-2-1-3-12(4-11)20(21)22)14-5-17-8-18(6-14)10-19(7-14)9-17/h1-4H,5-10,15H2
InChIKeyIJOBMMQPVNQQHR-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.06
Rot. Bonds3

About [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine

[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine (PubChem CID 835463) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine.

Molecular Properties

Compound Name[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
PubChem CID835463
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
SMILESNN=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H18N6O2/c15-16-13(11-2-1-3-12(4-11)20(21)22)14-5-17-8-18(6-14)10-19(7-14)9-17/h1-4H,5-10,15H2
InChIKeyIJOBMMQPVNQQHR-UHFFFAOYSA-N
XLogP0.06
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

(E)-N-[(E)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877523
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
CID 135820583
(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877513
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
CID 174796132
CID 174796132
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637

Frequently Asked Questions

What is the IUPAC name of [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine?
The IUPAC name of [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine (CID 835463) is [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine.
What is the SMILES notation for [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine?
The canonical SMILES for [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine is NN=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine?
The InChIKey is IJOBMMQPVNQQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c15-16-13(11-2-1-3-12(4-11)20(21)22)14-5-17-8-18(6-14)10-19(7-14)9-17/h1-4H,5-10,15H2.
What are the key properties of [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine?
[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine has a molecular weight of 302.34 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine is sourced from PubChem (CID 835463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).