2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine

C9H12N6O3 — CID 103554789

IUPAC2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1noc(CNc2c([N+](=O)[O-])nc(C)n2C)n1
InChIInChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-10-8-9(15(16)17)12-6(2)14(8)3/h10H,4H2,1-3H3
InChIKeyZAZPTYMRHRSSMA-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.94
Rot. Bonds4

About 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine

2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 103554789) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID103554789
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1noc(CNc2c([N+](=O)[O-])nc(C)n2C)n1
InChIInChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-10-8-9(15(16)17)12-6(2)14(8)3/h10H,4H2,1-3H3
InChIKeyZAZPTYMRHRSSMA-UHFFFAOYSA-N
XLogP0.94
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
2,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 104695952
1,3-dimethyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757598
2,3-dimethyl-5-nitro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]imidazol-4-amine
CID 47081019
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]oxolan-3-ol
CID 103847711
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487602
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
CID 80733263

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine (CID 103554789) is 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine is Cc1noc(CNc2c([N+](=O)[O-])nc(C)n2C)n1.
What is the InChIKey of 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is ZAZPTYMRHRSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-10-8-9(15(16)17)12-6(2)14(8)3/h10H,4H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine?
2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 252.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).