3-imidazol-1-yl-N-methyl-5-nitroaniline

C10H10N4O2 — CID 80853139

IUPAC3-imidazol-1-yl-N-methyl-5-nitroaniline
SMILESCNc1cc(-n2ccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2/c1-11-8-4-9(13-3-2-12-7-13)6-10(5-8)14(15)16/h2-7,11H,1H3
InChIKeyMPLHYKXCXQTHDM-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.82
Rot. Bonds3

About 3-imidazol-1-yl-N-methyl-5-nitroaniline

3-imidazol-1-yl-N-methyl-5-nitroaniline (PubChem CID 80853139) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-imidazol-1-yl-N-methyl-5-nitroaniline
PubChem CID80853139
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-imidazol-1-yl-N-methyl-5-nitroaniline
SMILESCNc1cc(-n2ccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2/c1-11-8-4-9(13-3-2-12-7-13)6-10(5-8)14(15)16/h2-7,11H,1H3
InChIKeyMPLHYKXCXQTHDM-UHFFFAOYSA-N
XLogP1.82
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
ethyl 3-imidazol-1-yl-5-nitrobenzoate
CID 139817791
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-methyl-5-nitroaniline
CID 80811127
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857177
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
3-ethyl-5-imidazol-1-yl-2-nitroaniline
CID 10466471
4-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-2-one
CID 80843064
N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
CID 80831522
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-methyl-5-nitroaniline?
The IUPAC name of 3-imidazol-1-yl-N-methyl-5-nitroaniline (CID 80853139) is 3-imidazol-1-yl-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-imidazol-1-yl-N-methyl-5-nitroaniline?
The canonical SMILES for 3-imidazol-1-yl-N-methyl-5-nitroaniline is CNc1cc(-n2ccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-imidazol-1-yl-N-methyl-5-nitroaniline?
The InChIKey is MPLHYKXCXQTHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-11-8-4-9(13-3-2-12-7-13)6-10(5-8)14(15)16/h2-7,11H,1H3.
What are the key properties of 3-imidazol-1-yl-N-methyl-5-nitroaniline?
3-imidazol-1-yl-N-methyl-5-nitroaniline has a molecular weight of 218.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-methyl-5-nitroaniline is sourced from PubChem (CID 80853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).