2-cyclohexyloxy-6-nitrobenzoic acid

C13H15NO5 — CID 107341200

IUPAC2-cyclohexyloxy-6-nitrobenzoic acid
SMILESO=C(O)c1c(OC2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c15-13(16)12-10(14(17)18)7-4-8-11(12)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,15,16)
InChIKeyDHHIGLXFLBYAQD-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.00
Rot. Bonds4

About 2-cyclohexyloxy-6-nitrobenzoic acid

2-cyclohexyloxy-6-nitrobenzoic acid (PubChem CID 107341200) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-cyclohexyloxy-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-6-nitrobenzoic acid
PubChem CID107341200
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-cyclohexyloxy-6-nitrobenzoic acid
SMILESO=C(O)c1c(OC2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c15-13(16)12-10(14(17)18)7-4-8-11(12)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,15,16)
InChIKeyDHHIGLXFLBYAQD-UHFFFAOYSA-N
XLogP3.00
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.00
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

N-cyclopentyloxy-2-methoxy-6-nitrobenzamide
CID 83235493
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
CID 79618040
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-6-nitrobenzoic acid?
The IUPAC name of 2-cyclohexyloxy-6-nitrobenzoic acid (CID 107341200) is 2-cyclohexyloxy-6-nitrobenzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-6-nitrobenzoic acid?
The canonical SMILES for 2-cyclohexyloxy-6-nitrobenzoic acid is O=C(O)c1c(OC2CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclohexyloxy-6-nitrobenzoic acid?
The InChIKey is DHHIGLXFLBYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-13(16)12-10(14(17)18)7-4-8-11(12)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,15,16).
What are the key properties of 2-cyclohexyloxy-6-nitrobenzoic acid?
2-cyclohexyloxy-6-nitrobenzoic acid has a molecular weight of 265.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-6-nitrobenzoic acid is sourced from PubChem (CID 107341200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).