2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline

C12H13BrN4O2 — CID 133432024

IUPAC2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-15-6-5-14-12(15)8-16(2)11-4-3-9(17(18)19)7-10(11)13/h3-7H,8H2,1-2H3
InChIKeyYHGUUVZEBVXZKZ-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.73
Rot. Bonds4

About 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline

2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline (PubChem CID 133432024) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
PubChem CID133432024
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN4O2/c1-15-6-5-14-12(15)8-16(2)11-4-3-9(17(18)19)7-10(11)13/h3-7H,8H2,1-2H3
InChIKeyYHGUUVZEBVXZKZ-UHFFFAOYSA-N
XLogP2.73
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133431909
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935606
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467529
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 63013204
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 107083191
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
2-(2-aminoethyl)-5-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63782936
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline (CID 133432024) is 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline is CN(Cc1nccn1C)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is YHGUUVZEBVXZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-15-6-5-14-12(15)8-16(2)11-4-3-9(17(18)19)7-10(11)13/h3-7H,8H2,1-2H3.
What are the key properties of 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133432024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).