2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H16N2O3 — CID 65421392

IUPAC2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2
InChIInChI=1S/C13H16N2O3/c14-13(8-11-5-6-12(13)18-11)7-9-1-3-10(4-2-9)15(16)17/h1-4,11-12H,5-8,14H2
InChIKeyRAKILPSIDGBZIJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.79
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 65421392) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID65421392
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2
InChIInChI=1S/C13H16N2O3/c14-13(8-11-5-6-12(13)18-11)7-9-1-3-10(4-2-9)15(16)17/h1-4,11-12H,5-8,14H2
InChIKeyRAKILPSIDGBZIJ-UHFFFAOYSA-N
XLogP1.79
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Related Compounds

2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 65421598
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
3-ethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65422470
2-[(4-chloro-2-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 114861670
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
1-[(4-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406090
1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
CID 103193832
(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 125487096
4,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]cyclohexan-1-amine
CID 65420963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 65421392) is 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(Cc2ccc([N+](=O)[O-])cc2)CC2CCC1O2.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is RAKILPSIDGBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-13(8-11-5-6-12(13)18-11)7-9-1-3-10(4-2-9)15(16)17/h1-4,11-12H,5-8,14H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 248.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 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]heptan-2-amine is sourced from PubChem (CID 65421392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).