N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C13H16N2O3 — CID 80719537

IUPACN-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(NC2CC3CCC2O3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-8-2-3-9(6-12(8)15(16)17)14-11-7-10-4-5-13(11)18-10/h2-3,6,10-11,13-14H,4-5,7H2,1H3
InChIKeyMZZDQJGDCYLDEL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80719537) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80719537
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(NC2CC3CCC2O3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-8-2-3-9(6-12(8)15(16)17)14-11-7-10-4-5-13(11)18-10/h2-3,6,10-11,13-14H,4-5,7H2,1H3
InChIKeyMZZDQJGDCYLDEL-UHFFFAOYSA-N
XLogP2.64
TPSA64.40 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 ≤ 52.64
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-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
CID 63252271
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80719537) is N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is Cc1ccc(NC2CC3CCC2O3)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is MZZDQJGDCYLDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-2-3-9(6-12(8)15(16)17)14-11-7-10-4-5-13(11)18-10/h2-3,6,10-11,13-14H,4-5,7H2,1H3.
What are the key properties of N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 248.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80719537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).