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

C13H14N2O5 — CID 80716181

IUPAC4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CC2CCC1O2
InChIInChI=1S/C13H14N2O5/c16-13(17)9-3-1-7(15(18)19)5-10(9)14-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12,14H,2,4,6H2,(H,16,17)
InChIKeyXDWDIZROEKOWPG-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.02
Rot. Bonds4

About 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid

4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (PubChem CID 80716181) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
PubChem CID80716181
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CC2CCC1O2
InChIInChI=1S/C13H14N2O5/c16-13(17)9-3-1-7(15(18)19)5-10(9)14-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12,14H,2,4,6H2,(H,16,17)
InChIKeyXDWDIZROEKOWPG-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-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 63110789

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid (CID 80716181) is 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NC1CC2CCC1O2.
What is the InChIKey of 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
The InChIKey is XDWDIZROEKOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-13(17)9-3-1-7(15(18)19)5-10(9)14-11-6-8-2-4-12(11)20-8/h1,3,5,8,11-12,14H,2,4,6H2,(H,16,17).
What are the key properties of 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid?
4-nitro-2-(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 4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 80716181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).