3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid

C14H14N2O5 — CID 171974003

IUPAC3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=CC3COCC(C2)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-14(18)8-1-2-12(13(5-8)16(19)20)9-3-10-6-21-7-11(4-9)15-10/h1-3,5,10-11,15H,4,6-7H2,(H,17,18)
InChIKeyXHSSDCFBJQIFCB-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.44
Rot. Bonds3

About 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid

3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid (PubChem CID 171974003) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid
PubChem CID171974003
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=CC3COCC(C2)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-14(18)8-1-2-12(13(5-8)16(19)20)9-3-10-6-21-7-11(4-9)15-10/h1-3,5,10-11,15H,4,6-7H2,(H,17,18)
InChIKeyXHSSDCFBJQIFCB-UHFFFAOYSA-N
XLogP1.44
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.44
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

3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid
CID 171974937
4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
CID 171968558
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
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CID 82772402
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
CID 115512478
3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
CID 53446022
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid?
The IUPAC name of 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid (CID 171974003) is 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid?
The canonical SMILES for 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid is O=C(O)c1ccc(C2=CC3COCC(C2)N3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid?
The InChIKey is XHSSDCFBJQIFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-14(18)8-1-2-12(13(5-8)16(19)20)9-3-10-6-21-7-11(4-9)15-10/h1-3,5,10-11,15H,4,6-7H2,(H,17,18).
What are the key properties of 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid?
3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoic acid is sourced from PubChem (CID 171974003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).