2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid

C14H17NO5 — CID 43184670

IUPAC2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C14H17NO5/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h4,7-9,11H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyVVIGNLOWKPOEKE-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid

2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid (PubChem CID 43184670) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
PubChem CID43184670
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C14H17NO5/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h4,7-9,11H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyVVIGNLOWKPOEKE-UHFFFAOYSA-N
XLogP3.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.25
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-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64731178
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
[2-(4-methylcyclohexyl)oxy-5-nitrophenyl]methanamine
CID 64750029
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
5-nitro-2-piperidin-4-yloxybenzamide
CID 62342062
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid (CID 43184670) is 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid is CC1CCC(Oc2ccc([N+](=O)[O-])cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid?
The InChIKey is VVIGNLOWKPOEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h4,7-9,11H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid?
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid has a molecular weight of 279.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 43184670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).