1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

C16H21N3O3 — CID 2843180

IUPAC1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O3/c1-10-17-15(19(21)22)9-18(10)8-14(20)16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13H,2-8H2,1H3
InChIKeyDVGOFAXESZWSNM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.89
Rot. Bonds4

About 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (PubChem CID 2843180) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
PubChem CID2843180
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O3/c1-10-17-15(19(21)22)9-18(10)8-14(20)16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13H,2-8H2,1H3
InChIKeyDVGOFAXESZWSNM-UHFFFAOYSA-N
XLogP2.89
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (CID 2843180) is 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is Cc1nc([N+](=O)[O-])cn1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The InChIKey is DVGOFAXESZWSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10-17-15(19(21)22)9-18(10)8-14(20)16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13H,2-8H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone has a molecular weight of 303.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 2843180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).