2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

C13H13N3O3 — CID 104717991

IUPAC2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1cccc(NC2CC3CCC2O3)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c14-7-8-2-1-3-10(13(8)16(17)18)15-11-6-9-4-5-12(11)19-9/h1-3,9,11-12,15H,4-6H2
InChIKeyKIHISZPMXVLXEP-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.20
Rot. Bonds3

About 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (PubChem CID 104717991) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
PubChem CID104717991
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1cccc(NC2CC3CCC2O3)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c14-7-8-2-1-3-10(13(8)16(17)18)15-11-6-9-4-5-12(11)19-9/h1-3,9,11-12,15H,4-6H2
InChIKeyKIHISZPMXVLXEP-UHFFFAOYSA-N
XLogP2.20
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
CID 104719947
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 80601498
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 82713628
3-chloro-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611760
2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The IUPAC name of 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (CID 104717991) is 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The canonical SMILES for 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is N#Cc1cccc(NC2CC3CCC2O3)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The InChIKey is KIHISZPMXVLXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-7-8-2-1-3-10(13(8)16(17)18)15-11-6-9-4-5-12(11)19-9/h1-3,9,11-12,15H,4-6H2.
What are the key properties of 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is sourced from PubChem (CID 104717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).