[(3R,5S)-4-ethyl-1-adamantyl] nitrate

C12H19NO3 — CID 177428268

IUPAC[(3R,5S)-4-ethyl-1-adamantyl] nitrate
SMILESCCC1[C@@H]2CC3C[C@H]1CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H19NO3/c1-2-11-9-3-8-4-10(11)7-12(5-8,6-9)16-13(14)15/h8-11H,2-7H2,1H3/t8?,9-,10+,11?,12?
InChIKeyNMQVEGFDFRUACH-KTMJHZKESA-N
MW225.29 g/mol
LogP2.80
Rot. Bonds3

About [(3R,5S)-4-ethyl-1-adamantyl] nitrate

[(3R,5S)-4-ethyl-1-adamantyl] nitrate (PubChem CID 177428268) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(3R,5S)-4-ethyl-1-adamantyl] nitrate.

Molecular Properties

Compound Name[(3R,5S)-4-ethyl-1-adamantyl] nitrate
PubChem CID177428268
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(3R,5S)-4-ethyl-1-adamantyl] nitrate
SMILESCCC1[C@@H]2CC3C[C@H]1CC(O[N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H19NO3/c1-2-11-9-3-8-4-10(11)7-12(5-8,6-9)16-13(14)15/h8-11H,2-7H2,1H3/t8?,9-,10+,11?,12?
InChIKeyNMQVEGFDFRUACH-KTMJHZKESA-N
XLogP2.80
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-nitrooxy-2-adamantyl)acetic acid
CID 4215692
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
1-ethoxy-4-methyladamantane
CID 141189891
ethane;2-ethyladamantane
CID 91302679
1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
CID 59188239
(4-methoxy-1-adamantyl) carbamate
CID 69154612
[(3S,5S)-4-amino-1-adamantyl] acetate
CID 124670212
4-methyl-1-(nitromethyl)adamantane
CID 58192765
(5-propoxy-2-adamantyl) N-[(E)-4-aminobut-2-enyl]carbamate
CID 156899541
2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 90246342
6-ethyl-3,3-dimethylbicyclo[3.2.1]octane
CID 123209192
5-methoxyadamantan-2-amine
CID 59574132

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-ethyl-1-adamantyl] nitrate?
The IUPAC name of [(3R,5S)-4-ethyl-1-adamantyl] nitrate (CID 177428268) is [(3R,5S)-4-ethyl-1-adamantyl] nitrate.
What is the SMILES notation for [(3R,5S)-4-ethyl-1-adamantyl] nitrate?
The canonical SMILES for [(3R,5S)-4-ethyl-1-adamantyl] nitrate is CCC1[C@@H]2CC3C[C@H]1CC(O[N+](=O)[O-])(C3)C2.
What is the InChIKey of [(3R,5S)-4-ethyl-1-adamantyl] nitrate?
The InChIKey is NMQVEGFDFRUACH-KTMJHZKESA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-11-9-3-8-4-10(11)7-12(5-8,6-9)16-13(14)15/h8-11H,2-7H2,1H3/t8?,9-,10+,11?,12?.
What are the key properties of [(3R,5S)-4-ethyl-1-adamantyl] nitrate?
[(3R,5S)-4-ethyl-1-adamantyl] nitrate has a molecular weight of 225.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-ethyl-1-adamantyl] nitrate is sourced from PubChem (CID 177428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).