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

C15H19NO5 — CID 114340766

IUPAC4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
SMILESCC1(C)CCC(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19NO5/c1-15(2)7-5-10(6-8-15)21-11-3-4-12(14(17)18)13(9-11)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJTZIIZPKVFVJIT-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.64
Rot. Bonds4

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

4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid (PubChem CID 114340766) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
PubChem CID114340766
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
SMILESCC1(C)CCC(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19NO5/c1-15(2)7-5-10(6-8-15)21-11-3-4-12(14(17)18)13(9-11)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJTZIIZPKVFVJIT-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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

1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 114341232
2-amino-5-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341710
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027
4-(4,4-dimethylcyclohexyl)oxybenzene-1,2-diamine
CID 106748575
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79646715
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid (CID 114340766) is 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid is CC1(C)CCC(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid?
The InChIKey is JTZIIZPKVFVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2)7-5-10(6-8-15)21-11-3-4-12(14(17)18)13(9-11)16(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid?
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 114340766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).