2-(5-nitrooxy-2-adamantyl)acetic acid

C12H17NO5 — CID 4215692

IUPAC2-(5-nitrooxy-2-adamantyl)acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c14-11(15)3-10-8-1-7-2-9(10)6-12(4-7,5-8)18-13(16)17/h7-10H,1-6H2,(H,14,15)
InChIKeyFSFPEPFPCBGHAO-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.86
Rot. Bonds4

About 2-(5-nitrooxy-2-adamantyl)acetic acid

2-(5-nitrooxy-2-adamantyl)acetic acid (PubChem CID 4215692) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(5-nitrooxy-2-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(5-nitrooxy-2-adamantyl)acetic acid
PubChem CID4215692
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(5-nitrooxy-2-adamantyl)acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c14-11(15)3-10-8-1-7-2-9(10)6-12(4-7,5-8)18-13(16)17/h7-10H,1-6H2,(H,14,15)
InChIKeyFSFPEPFPCBGHAO-UHFFFAOYSA-N
XLogP1.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.86
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

[(3R,5S)-4-ethyl-1-adamantyl] nitrate
CID 177428268
2-(5-fluoro-2-adamantyl)acetic acid
CID 118370509
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
2-(3-methyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115016227
1-ethoxy-4-methyladamantane
CID 141189891
2-(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115020768
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
4-methoxyadamantane-1-carboxylic acid
CID 12598764
nitro adamantane-1-carboperoxoate
CID 154285824
2-(10-bicyclo[4.3.1]decanyl)acetic acid
CID 115020771
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634641
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
CID 66773206

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrooxy-2-adamantyl)acetic acid?
The IUPAC name of 2-(5-nitrooxy-2-adamantyl)acetic acid (CID 4215692) is 2-(5-nitrooxy-2-adamantyl)acetic acid.
What is the SMILES notation for 2-(5-nitrooxy-2-adamantyl)acetic acid?
The canonical SMILES for 2-(5-nitrooxy-2-adamantyl)acetic acid is O=C(O)CC1C2CC3CC1CC(O[N+](=O)[O-])(C3)C2.
What is the InChIKey of 2-(5-nitrooxy-2-adamantyl)acetic acid?
The InChIKey is FSFPEPFPCBGHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-11(15)3-10-8-1-7-2-9(10)6-12(4-7,5-8)18-13(16)17/h7-10H,1-6H2,(H,14,15).
What are the key properties of 2-(5-nitrooxy-2-adamantyl)acetic acid?
2-(5-nitrooxy-2-adamantyl)acetic acid has a molecular weight of 255.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrooxy-2-adamantyl)acetic acid is sourced from PubChem (CID 4215692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).