2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid

C15H19NO5 — CID 115930765

IUPAC2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
SMILESCC1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H19NO5/c1-9-6-7-11(8-10(9)2)21-14-12(15(17)18)4-3-5-13(14)16(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18)
InChIKeyHIUSNELQPNWXDV-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.50
Rot. Bonds4

About 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid

2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid (PubChem CID 115930765) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
PubChem CID115930765
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
SMILESCC1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H19NO5/c1-9-6-7-11(8-10(9)2)21-14-12(15(17)18)4-3-5-13(14)16(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18)
InChIKeyHIUSNELQPNWXDV-UHFFFAOYSA-N
XLogP3.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.50
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

2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid (CID 115930765) is 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid is CC1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid?
The InChIKey is HIUSNELQPNWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-6-7-11(8-10(9)2)21-14-12(15(17)18)4-3-5-13(14)16(19)20/h3-5,9-11H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid?
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid is sourced from PubChem (CID 115930765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).