2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid

C13H14N2O5 — CID 80715174

IUPAC2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CC3CCC2O3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-13(17)9-5-7(1-3-11(9)15(18)19)14-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12,14H,2,4,6H2,(H,16,17)
InChIKeyCMAWPVVBXRBJHQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.02
Rot. Bonds4

About 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid

2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (PubChem CID 80715174) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
PubChem CID80715174
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CC3CCC2O3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-13(17)9-5-7(1-3-11(9)15(18)19)14-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12,14H,2,4,6H2,(H,16,17)
InChIKeyCMAWPVVBXRBJHQ-UHFFFAOYSA-N
XLogP2.02
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
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-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The IUPAC name of 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (CID 80715174) is 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The canonical SMILES for 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is O=C(O)c1cc(NC2CC3CCC2O3)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The InChIKey is CMAWPVVBXRBJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-13(17)9-5-7(1-3-11(9)15(18)19)14-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12,14H,2,4,6H2,(H,16,17).
What are the key properties of 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 80715174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).