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

C18H17BrN4O3 — CID 133331049

IUPAC2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCOc1ccccc1C(Nc1ccc([N+](=O)[O-])cc1Br)c1nccn1C
InChIInChI=1S/C18H17BrN4O3/c1-22-10-9-20-18(22)17(13-5-3-4-6-16(13)26-2)21-15-8-7-12(23(24)25)11-14(15)19/h3-11,17,21H,1-2H3
InChIKeyZTHVKMXMHZCAGA-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.30
Rot. Bonds6

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

2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline (PubChem CID 133331049) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
PubChem CID133331049
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCOc1ccccc1C(Nc1ccc([N+](=O)[O-])cc1Br)c1nccn1C
InChIInChI=1S/C18H17BrN4O3/c1-22-10-9-20-18(22)17(13-5-3-4-6-16(13)26-2)21-15-8-7-12(23(24)25)11-14(15)19/h3-11,17,21H,1-2H3
InChIKeyZTHVKMXMHZCAGA-UHFFFAOYSA-N
XLogP4.30
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25352425
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702363
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702361
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 42950799
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 51269428
4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 24676461
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]ethanamine
CID 61315755
2-[[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carbonitrile
CID 18109382
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline (CID 133331049) is 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline is COc1ccccc1C(Nc1ccc([N+](=O)[O-])cc1Br)c1nccn1C.
What is the InChIKey of 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is ZTHVKMXMHZCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-22-10-9-20-18(22)17(13-5-3-4-6-16(13)26-2)21-15-8-7-12(23(24)25)11-14(15)19/h3-11,17,21H,1-2H3.
What are the key properties of 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 417.26 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133331049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).