5-[(2-bromophenyl)methoxy]-2-nitroaniline

C13H11BrN2O3 — CID 106752101

IUPAC5-[(2-bromophenyl)methoxy]-2-nitroaniline
SMILESNc1cc(OCc2ccccc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(16(17)18)12(15)7-10/h1-7H,8,15H2
InChIKeyBKQHDPJVFNAZSZ-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.52
Rot. Bonds4

About 5-[(2-bromophenyl)methoxy]-2-nitroaniline

5-[(2-bromophenyl)methoxy]-2-nitroaniline (PubChem CID 106752101) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methoxy]-2-nitroaniline.

Molecular Properties

Compound Name5-[(2-bromophenyl)methoxy]-2-nitroaniline
PubChem CID106752101
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name5-[(2-bromophenyl)methoxy]-2-nitroaniline
SMILESNc1cc(OCc2ccccc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(16(17)18)12(15)7-10/h1-7H,8,15H2
InChIKeyBKQHDPJVFNAZSZ-UHFFFAOYSA-N
XLogP3.52
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile
CID 102624987
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
4-[(2-bromophenyl)methoxy]-2-propan-2-yloxyaniline
CID 83002347
2-bromo-4-[(2-bromophenyl)methoxy]-1-fluorobenzene
CID 83232064
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
4-[(2-bromophenyl)methoxy]phenol
CID 43143380

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methoxy]-2-nitroaniline?
The IUPAC name of 5-[(2-bromophenyl)methoxy]-2-nitroaniline (CID 106752101) is 5-[(2-bromophenyl)methoxy]-2-nitroaniline.
What is the SMILES notation for 5-[(2-bromophenyl)methoxy]-2-nitroaniline?
The canonical SMILES for 5-[(2-bromophenyl)methoxy]-2-nitroaniline is Nc1cc(OCc2ccccc2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-bromophenyl)methoxy]-2-nitroaniline?
The InChIKey is BKQHDPJVFNAZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(16(17)18)12(15)7-10/h1-7H,8,15H2.
What are the key properties of 5-[(2-bromophenyl)methoxy]-2-nitroaniline?
5-[(2-bromophenyl)methoxy]-2-nitroaniline has a molecular weight of 323.15 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methoxy]-2-nitroaniline is sourced from PubChem (CID 106752101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).