3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine

C11H11N5O4 — CID 47281852

IUPAC3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-14-7-13-11(16(19)20)10(14)12-6-8-4-2-3-5-9(8)15(17)18/h2-5,7,12H,6H2,1H3
InChIKeyDORQBIALMQTFIE-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.85
Rot. Bonds5

About 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine

3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine (PubChem CID 47281852) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
PubChem CID47281852
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-14-7-13-11(16(19)20)10(14)12-6-8-4-2-3-5-9(8)15(17)18/h2-5,7,12H,6H2,1H3
InChIKeyDORQBIALMQTFIE-UHFFFAOYSA-N
XLogP1.85
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 18125426
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
CID 47283370
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
3-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine
CID 40729024

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine?
The IUPAC name of 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine (CID 47281852) is 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine?
The InChIKey is DORQBIALMQTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-14-7-13-11(16(19)20)10(14)12-6-8-4-2-3-5-9(8)15(17)18/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine?
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine has a molecular weight of 277.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine is sourced from PubChem (CID 47281852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).