N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline

C13H10BrIN2O3 — CID 106494681

IUPACN-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)ccc1Br
InChIInChI=1S/C13H10BrIN2O3/c1-20-13-7-9(2-4-10(13)14)16-8-3-5-12(17(18)19)11(15)6-8/h2-7,16H,1H3
InChIKeyQWHMDIUEPURQFX-UHFFFAOYSA-N
MW449.04 g/mol
LogP4.71
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline

N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline (PubChem CID 106494681) has the molecular formula C13H10BrIN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
PubChem CID106494681
Molecular FormulaC13H10BrIN2O3
Molecular Weight449.04 g/mol
Exact Mass447.89
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)ccc1Br
InChIInChI=1S/C13H10BrIN2O3/c1-20-13-7-9(2-4-10(13)14)16-8-3-5-12(17(18)19)11(15)6-8/h2-7,16H,1H3
InChIKeyQWHMDIUEPURQFX-UHFFFAOYSA-N
XLogP4.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
CID 107576779
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
CID 133428545
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline (CID 106494681) is N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline is COc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline?
The InChIKey is QWHMDIUEPURQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2O3/c1-20-13-7-9(2-4-10(13)14)16-8-3-5-12(17(18)19)11(15)6-8/h2-7,16H,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline?
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline has a molecular weight of 449.04 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline is sourced from PubChem (CID 106494681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).