3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid

C15H19NO5 — CID 64747303

IUPAC3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
SMILESCCC1CCC(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19NO5/c1-2-10-3-6-12(7-4-10)21-14-9-11(15(17)18)5-8-13(14)16(19)20/h5,8-10,12H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyZOJRJJBJNGDADD-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.64
Rot. Bonds5

About 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid

3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid (PubChem CID 64747303) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
PubChem CID64747303
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
SMILESCCC1CCC(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19NO5/c1-2-10-3-6-12(7-4-10)21-14-9-11(15(17)18)5-8-13(14)16(19)20/h5,8-10,12H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyZOJRJJBJNGDADD-UHFFFAOYSA-N
XLogP3.64
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.64
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

3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
CID 82988752
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
CID 82989033

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid?
The IUPAC name of 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid (CID 64747303) is 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid.
What is the SMILES notation for 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid?
The canonical SMILES for 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid is CCC1CCC(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid?
The InChIKey is ZOJRJJBJNGDADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-10-3-6-12(7-4-10)21-14-9-11(15(17)18)5-8-13(14)16(19)20/h5,8-10,12H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid?
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid is sourced from PubChem (CID 64747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).