4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate

C20H24NO5- — CID 170686481

IUPAC4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC2CC1C1CCCC21
InChIInChI=1S/C20H25NO5/c1-11(2)20(10-13-8-16(20)15-5-3-4-14(13)15)26-18-9-12(19(22)23)6-7-17(18)21(24)25/h6-7,9,11,13-16H,3-5,8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyXYRNOJFWDWMEED-UHFFFAOYSA-M
MW358.41 g/mol
LogP3.19
Rot. Bonds5

About 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate

4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate (PubChem CID 170686481) has the molecular formula C20H24NO5- and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate.

Molecular Properties

Compound Name4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
PubChem CID170686481
Molecular FormulaC20H24NO5-
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC2CC1C1CCCC21
InChIInChI=1S/C20H25NO5/c1-11(2)20(10-13-8-16(20)15-5-3-4-14(13)15)26-18-9-12(19(22)23)6-7-17(18)21(24)25/h6-7,9,11,13-16H,3-5,8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyXYRNOJFWDWMEED-UHFFFAOYSA-M
XLogP3.19
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.19
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

3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
CID 170686650
3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
CID 170686238
3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
CID 170686660
3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
CID 170686283
(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681966
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate?
The IUPAC name of 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate (CID 170686481) is 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate.
What is the SMILES notation for 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate?
The canonical SMILES for 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate is CC(C)C1(Oc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC2CC1C1CCCC21.
What is the InChIKey of 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate?
The InChIKey is XYRNOJFWDWMEED-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25NO5/c1-11(2)20(10-13-8-16(20)15-5-3-4-14(13)15)26-18-9-12(19(22)23)6-7-17(18)21(24)25/h6-7,9,11,13-16H,3-5,8,10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate?
4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate has a molecular weight of 358.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate is sourced from PubChem (CID 170686481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).