2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate

C19H23NO5 — CID 10405286

IUPAC2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H23NO5/c21-17-2-1-15(20(23)24)8-16(17)18(22)25-4-3-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14,21H,3-7,9-11H2
InChIKeyNLIUHGHAYQVMBN-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.06
Rot. Bonds5

About 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate

2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate (PubChem CID 10405286) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
PubChem CID10405286
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H23NO5/c21-17-2-1-15(20(23)24)8-16(17)18(22)25-4-3-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14,21H,3-7,9-11H2
InChIKeyNLIUHGHAYQVMBN-UHFFFAOYSA-N
XLogP4.06
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
2-(1-adamantylmethyliminomethyl)-4-nitrophenol
CID 3990801
bis(1-adamantylmethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
CID 23393607
N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
CID 55684901
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295
N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 9033127
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
2-O-(1-adamantylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423322
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 3662555

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate (CID 10405286) is 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate?
The InChIKey is NLIUHGHAYQVMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c21-17-2-1-15(20(23)24)8-16(17)18(22)25-4-3-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-2,8,12-14,21H,3-7,9-11H2.
What are the key properties of 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate?
2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate has a molecular weight of 345.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate is sourced from PubChem (CID 10405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).