7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane

C12H14N2O2 — CID 15469334

IUPAC7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
SMILESO=[N+]([O-])c1ccc(N2C3CCCCC32)cc1
InChIInChI=1S/C12H14N2O2/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)13/h5-8,11-12H,1-4H2
InChIKeyNHEISLLSAHZZOF-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.73
Rot. Bonds2

About 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane

7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane (PubChem CID 15469334) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
PubChem CID15469334
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
SMILESO=[N+]([O-])c1ccc(N2C3CCCCC32)cc1
InChIInChI=1S/C12H14N2O2/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)13/h5-8,11-12H,1-4H2
InChIKeyNHEISLLSAHZZOF-UHFFFAOYSA-N
XLogP2.73
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482016
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
8-(4-nitrophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739121

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane (CID 15469334) is 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane is O=[N+]([O-])c1ccc(N2C3CCCCC32)cc1.
What is the InChIKey of 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane?
The InChIKey is NHEISLLSAHZZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)13/h5-8,11-12H,1-4H2.
What are the key properties of 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane?
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane has a molecular weight of 218.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 15469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).