2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane

C10H14N4O2 — CID 47299208

IUPAC2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
SMILESCn1cnc([N+](=O)[O-])c1N1CC2CCC1C2
InChIInChI=1S/C10H14N4O2/c1-12-6-11-9(14(15)16)10(12)13-5-7-2-3-8(13)4-7/h6-8H,2-5H2,1H3
InChIKeyBAZTZGYVCPEDEQ-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.32
Rot. Bonds2

About 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane

2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 47299208) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID47299208
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
SMILESCn1cnc([N+](=O)[O-])c1N1CC2CCC1C2
InChIInChI=1S/C10H14N4O2/c1-12-6-11-9(14(15)16)10(12)13-5-7-2-3-8(13)4-7/h6-8H,2-5H2,1H3
InChIKeyBAZTZGYVCPEDEQ-UHFFFAOYSA-N
XLogP1.32
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.32
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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Related Compounds

8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 55237799
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
CID 65249522
2-[8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610590
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892251
2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 64979048
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
CID 61371306
1-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)imidazole
CID 62275463
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 114085540
1-methyl-4-nitro-5-(2-thiophen-2-ylpyrrolidin-1-yl)imidazole
CID 47121042

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane (CID 47299208) is 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane is Cn1cnc([N+](=O)[O-])c1N1CC2CCC1C2.
What is the InChIKey of 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is BAZTZGYVCPEDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-12-6-11-9(14(15)16)10(12)13-5-7-2-3-8(13)4-7/h6-8H,2-5H2,1H3.
What are the key properties of 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane?
2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 222.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 47299208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).