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

C14H13BrN2O3 — CID 43742233

IUPAC2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3
InChIKeyGXJLZGIHBPSGBG-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds5

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

2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 43742233) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID43742233
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H13BrN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3
InChIKeyGXJLZGIHBPSGBG-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
CID 114259087
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline (CID 43742233) is 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline is COc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is GXJLZGIHBPSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3.
What are the key properties of 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline has a molecular weight of 337.17 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43742233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).