1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine

C7H11N5O2 — CID 65249522

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1N1CC(N)C1
InChIInChI=1S/C7H11N5O2/c1-10-4-9-6(12(13)14)7(10)11-2-5(8)3-11/h4-5H,2-3,8H2,1H3
InChIKeyVBAOQLDRYSWXRS-UHFFFAOYSA-N
MW197.20 g/mol
LogP-0.52
Rot. Bonds2

About 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine

1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine (PubChem CID 65249522) has the molecular formula C7H11N5O2 and a molecular weight of 197.20 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
PubChem CID65249522
Molecular FormulaC7H11N5O2
Molecular Weight197.20 g/mol
Exact Mass197.09
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1N1CC(N)C1
InChIInChI=1S/C7H11N5O2/c1-10-4-9-6(12(13)14)7(10)11-2-5(8)3-11/h4-5H,2-3,8H2,1H3
InChIKeyVBAOQLDRYSWXRS-UHFFFAOYSA-N
XLogP-0.52
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 114085540
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
2,2,6-trimethyl-4-(3-methyl-5-nitroimidazol-4-yl)morpholine
CID 47430268
2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
CID 47299208
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325469
8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 55237799
5-[3-(3-fluorophenyl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 56826735
[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 18095407
1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
CID 18095551

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine (CID 65249522) is 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine is Cn1cnc([N+](=O)[O-])c1N1CC(N)C1.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine?
The InChIKey is VBAOQLDRYSWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2/c1-10-4-9-6(12(13)14)7(10)11-2-5(8)3-11/h4-5H,2-3,8H2,1H3.
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine?
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine has a molecular weight of 197.20 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine is sourced from PubChem (CID 65249522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).