N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline

C11H11N5O4 — CID 107351765

IUPACN-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
SMILESCNc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-12-11-8(3-2-4-9(11)15(17)18)5-14-6-10(13-7-14)16(19)20/h2-4,6-7,12H,5H2,1H3
InChIKeyJXJJCOJNNUBDII-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.79
Rot. Bonds5

About N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline

N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline (PubChem CID 107351765) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
PubChem CID107351765
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC NameN-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
SMILESCNc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4/c1-12-11-8(3-2-4-9(11)15(17)18)5-14-6-10(13-7-14)16(19)20/h2-4,6-7,12H,5H2,1H3
InChIKeyJXJJCOJNNUBDII-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351893
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464196
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351704
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline?
The IUPAC name of N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline (CID 107351765) is N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline is CNc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline?
The InChIKey is JXJJCOJNNUBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-12-11-8(3-2-4-9(11)15(17)18)5-14-6-10(13-7-14)16(19)20/h2-4,6-7,12H,5H2,1H3.
What are the key properties of N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline?
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline has a molecular weight of 277.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 107351765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).