2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline

C14H13BrN2O4 — CID 83136857

IUPAC2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
SMILESCOc1cccc(Br)c1OCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H13BrN2O4/c1-20-13-4-2-3-11(15)14(13)21-8-9-7-10(17(18)19)5-6-12(9)16/h2-7H,8,16H2,1H3
InChIKeyHAVAKBZRTJVPFE-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.53
Rot. Bonds5

About 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline

2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline (PubChem CID 83136857) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
PubChem CID83136857
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
SMILESCOc1cccc(Br)c1OCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H13BrN2O4/c1-20-13-4-2-3-11(15)14(13)21-8-9-7-10(17(18)19)5-6-12(9)16/h2-7H,8,16H2,1H3
InChIKeyHAVAKBZRTJVPFE-UHFFFAOYSA-N
XLogP3.53
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
5-[(2-bromo-6-methoxyphenoxy)methyl]-2-methoxyaniline
CID 83141041
1-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496190
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
3-methoxy-2-[(3-nitrophenyl)methoxy]benzonitrile
CID 2973917
6-[(2-bromo-6-methoxyphenoxy)methyl]pyridin-2-amine
CID 83140412
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline?
The IUPAC name of 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline (CID 83136857) is 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline is COc1cccc(Br)c1OCc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline?
The InChIKey is HAVAKBZRTJVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-20-13-4-2-3-11(15)14(13)21-8-9-7-10(17(18)19)5-6-12(9)16/h2-7H,8,16H2,1H3.
What are the key properties of 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline?
2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline has a molecular weight of 353.17 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline is sourced from PubChem (CID 83136857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).