2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H14N2O3 — CID 65395644

IUPAC2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2
InChIInChI=1S/C14H14N2O3/c15-9-14(8-12-5-6-13(14)19-12)7-10-1-3-11(4-2-10)16(17)18/h1-4,12-13H,5-8H2
InChIKeyORFOJEUVHOKINE-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.60
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65395644) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65395644
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2
InChIInChI=1S/C14H14N2O3/c15-9-14(8-12-5-6-13(14)19-12)7-10-1-3-11(4-2-10)16(17)18/h1-4,12-13H,5-8H2
InChIKeyORFOJEUVHOKINE-UHFFFAOYSA-N
XLogP2.60
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65395644) is 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is ORFOJEUVHOKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-9-14(8-12-5-6-13(14)19-12)7-10-1-3-11(4-2-10)16(17)18/h1-4,12-13H,5-8H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65395644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).