2-(3-nitrooxy-1-adamantyl)acetic acid

C12H17NO5 — CID 3542998

IUPAC2-(3-nitrooxy-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c14-10(15)6-11-2-8-1-9(3-11)5-12(4-8,7-11)18-13(16)17/h8-9H,1-7H2,(H,14,15)
InChIKeyZUNCLGOEVTUKCH-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.01
Rot. Bonds4

About 2-(3-nitrooxy-1-adamantyl)acetic acid

2-(3-nitrooxy-1-adamantyl)acetic acid (PubChem CID 3542998) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(3-nitrooxy-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(3-nitrooxy-1-adamantyl)acetic acid
PubChem CID3542998
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(3-nitrooxy-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c14-10(15)6-11-2-8-1-9(3-11)5-12(4-8,7-11)18-13(16)17/h8-9H,1-7H2,(H,14,15)
InChIKeyZUNCLGOEVTUKCH-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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'}

Analyze 2-(3-nitrooxy-1-adamantyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
2-(5-nitrooxy-2-adamantyl)acetic acid
CID 4215692
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
[(3R,5S)-4-ethyl-1-adamantyl] nitrate
CID 177428268
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-(trinitromethyl)-1-adamantyl]methanol
CID 15025051
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
2-[3-amino-5-(carboxymethyl)-1-adamantyl]acetic acid
CID 46865925
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrooxy-1-adamantyl)acetic acid?
The IUPAC name of 2-(3-nitrooxy-1-adamantyl)acetic acid (CID 3542998) is 2-(3-nitrooxy-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(3-nitrooxy-1-adamantyl)acetic acid?
The canonical SMILES for 2-(3-nitrooxy-1-adamantyl)acetic acid is O=C(O)CC12CC3CC(C1)CC(O[N+](=O)[O-])(C3)C2.
What is the InChIKey of 2-(3-nitrooxy-1-adamantyl)acetic acid?
The InChIKey is ZUNCLGOEVTUKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-10(15)6-11-2-8-1-9(3-11)5-12(4-8,7-11)18-13(16)17/h8-9H,1-7H2,(H,14,15).
What are the key properties of 2-(3-nitrooxy-1-adamantyl)acetic acid?
2-(3-nitrooxy-1-adamantyl)acetic acid has a molecular weight of 255.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrooxy-1-adamantyl)acetic acid is sourced from PubChem (CID 3542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).