N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine

C14H20N4O2 — CID 3775759

IUPACN-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20N4O2/c1-17-8-15-12(18(19)20)13(17)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11,16H,2-7H2,1H3
InChIKeyKFMSBUZUGYOKMT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.71
Rot. Bonds3

About N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine

N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine (PubChem CID 3775759) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine
PubChem CID3775759
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20N4O2/c1-17-8-15-12(18(19)20)13(17)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11,16H,2-7H2,1H3
InChIKeyKFMSBUZUGYOKMT-UHFFFAOYSA-N
XLogP2.71
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine (CID 3775759) is N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is KFMSBUZUGYOKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-17-8-15-12(18(19)20)13(17)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11,16H,2-7H2,1H3.
What are the key properties of N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine?
N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 276.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 3775759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).