methyl (3-nitro-1-adamantyl) carbonate

C12H17NO5 — CID 22463558

IUPACmethyl (3-nitro-1-adamantyl) carbonate
SMILESCOC(=O)OC12CC3CC(C1)CC([N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c1-17-10(14)18-12-5-8-2-9(6-12)4-11(3-8,7-12)13(15)16/h8-9H,2-7H2,1H3
InChIKeySRYHXPQPYWWEHZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.14
Rot. Bonds2

About methyl (3-nitro-1-adamantyl) carbonate

methyl (3-nitro-1-adamantyl) carbonate (PubChem CID 22463558) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl (3-nitro-1-adamantyl) carbonate.

Molecular Properties

Compound Namemethyl (3-nitro-1-adamantyl) carbonate
PubChem CID22463558
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl (3-nitro-1-adamantyl) carbonate
SMILESCOC(=O)OC12CC3CC(C1)CC([N+](=O)[O-])(C3)C2
InChIInChI=1S/C12H17NO5/c1-17-10(14)18-12-5-8-2-9(6-12)4-11(3-8,7-12)13(15)16/h8-9H,2-7H2,1H3
InChIKeySRYHXPQPYWWEHZ-UHFFFAOYSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.14
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'}

Analyze methyl (3-nitro-1-adamantyl) carbonate 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

[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999
N-[(5S,7R)-3-nitro-1-adamantyl]nitramide
CID 134984736
3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
CID 18323402
methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate
CID 175969696
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate
CID 148704142
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
1-adamantyl amino carbonate
CID 69008372

Frequently Asked Questions

What is the IUPAC name of methyl (3-nitro-1-adamantyl) carbonate?
The IUPAC name of methyl (3-nitro-1-adamantyl) carbonate (CID 22463558) is methyl (3-nitro-1-adamantyl) carbonate.
What is the SMILES notation for methyl (3-nitro-1-adamantyl) carbonate?
The canonical SMILES for methyl (3-nitro-1-adamantyl) carbonate is COC(=O)OC12CC3CC(C1)CC([N+](=O)[O-])(C3)C2.
What is the InChIKey of methyl (3-nitro-1-adamantyl) carbonate?
The InChIKey is SRYHXPQPYWWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-10(14)18-12-5-8-2-9(6-12)4-11(3-8,7-12)13(15)16/h8-9H,2-7H2,1H3.
What are the key properties of methyl (3-nitro-1-adamantyl) carbonate?
methyl (3-nitro-1-adamantyl) carbonate has a molecular weight of 255.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-nitro-1-adamantyl) carbonate is sourced from PubChem (CID 22463558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).