2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid

C15H19NO5 — CID 64731178

IUPAC2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
SMILESCC1CC(C)CC(Oc2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C15H19NO5/c1-9-5-10(2)7-12(6-9)21-14-8-11(16(19)20)3-4-13(14)15(17)18/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18)
InChIKeyBDVXSCZWLURCGD-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.50
Rot. Bonds4

About 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid

2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid (PubChem CID 64731178) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
PubChem CID64731178
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
SMILESCC1CC(C)CC(Oc2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C15H19NO5/c1-9-5-10(2)7-12(6-9)21-14-8-11(16(19)20)3-4-13(14)15(17)18/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18)
InChIKeyBDVXSCZWLURCGD-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-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
CID 164586451
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
3-(2-chloro-5-nitrophenoxy)cyclobutan-1-ol
CID 66345858
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid (CID 64731178) is 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid is CC1CC(C)CC(Oc2cc([N+](=O)[O-])ccc2C(=O)O)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid?
The InChIKey is BDVXSCZWLURCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-5-10(2)7-12(6-9)21-14-8-11(16(19)20)3-4-13(14)15(17)18/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid?
2-(3,5-dimethylcyclohexyl)oxy-4-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-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid is sourced from PubChem (CID 64731178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).