2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline

C11H11BrN4O2 — CID 114048079

IUPAC2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
SMILESCc1cc(NCc2cnc[nH]2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2/c1-7-2-10(9(12)3-11(7)16(17)18)14-5-8-4-13-6-15-8/h2-4,6,14H,5H2,1H3,(H,13,15)
InChIKeyHBEUESUKZXWGRU-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.00
Rot. Bonds4

About 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline

2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline (PubChem CID 114048079) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
PubChem CID114048079
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
SMILESCc1cc(NCc2cnc[nH]2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2/c1-7-2-10(9(12)3-11(7)16(17)18)14-5-8-4-13-6-15-8/h2-4,6,14H,5H2,1H3,(H,13,15)
InChIKeyHBEUESUKZXWGRU-UHFFFAOYSA-N
XLogP3.00
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
N-(2-bromo-4-methyl-5-nitrophenyl)-1H-imidazole-5-sulfonamide
CID 104815465
3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990886
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79175854
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
2-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761211
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline?
The IUPAC name of 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline (CID 114048079) is 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline is Cc1cc(NCc2cnc[nH]2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline?
The InChIKey is HBEUESUKZXWGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-2-10(9(12)3-11(7)16(17)18)14-5-8-4-13-6-15-8/h2-4,6,14H,5H2,1H3,(H,13,15).
What are the key properties of 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline?
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline has a molecular weight of 311.14 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline is sourced from PubChem (CID 114048079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).