3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate

C18H22NO5- — CID 170686650

IUPAC3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c(OC2(C3CCCCC3)CCCC2)c1
InChIInChI=1S/C18H23NO5/c20-17(21)13-8-9-15(19(22)23)16(12-13)24-18(10-4-5-11-18)14-6-2-1-3-7-14/h8-9,12,14H,1-7,10-11H2,(H,20,21)/p-1
InChIKeyDNXJPKHSMAJJRS-UHFFFAOYSA-M
MW332.38 g/mol
LogP3.23
Rot. Bonds5

About 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate

3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate (PubChem CID 170686650) has the molecular formula C18H22NO5- and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate.

Molecular Properties

Compound Name3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
PubChem CID170686650
Molecular FormulaC18H22NO5-
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c(OC2(C3CCCCC3)CCCC2)c1
InChIInChI=1S/C18H23NO5/c20-17(21)13-8-9-15(19(22)23)16(12-13)24-18(10-4-5-11-18)14-6-2-1-3-7-14/h8-9,12,14H,1-7,10-11H2,(H,20,21)/p-1
InChIKeyDNXJPKHSMAJJRS-UHFFFAOYSA-M
XLogP3.23
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686481
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 12787828
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788
3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
CID 170686238
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 97234210
3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
CID 170686660
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
(1-cyclohexylcyclohexyl) benzoate
CID 54286012

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate?
The IUPAC name of 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate (CID 170686650) is 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate.
What is the SMILES notation for 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate?
The canonical SMILES for 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate is O=C([O-])c1ccc([N+](=O)[O-])c(OC2(C3CCCCC3)CCCC2)c1.
What is the InChIKey of 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate?
The InChIKey is DNXJPKHSMAJJRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO5/c20-17(21)13-8-9-15(19(22)23)16(12-13)24-18(10-4-5-11-18)14-6-2-1-3-7-14/h8-9,12,14H,1-7,10-11H2,(H,20,21)/p-1.
What are the key properties of 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate?
3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate has a molecular weight of 332.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate is sourced from PubChem (CID 170686650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).