4-bromo-3-methoxyaniline;iron

C7H8BrFeNO — CID 158491783

IUPAC4-bromo-3-methoxyaniline;iron
SMILESCOc1cc(N)ccc1Br.[Fe]
InChIInChI=1S/C7H8BrNO.Fe/c1-10-7-4-5(9)2-3-6(7)8;/h2-4H,9H2,1H3;
InChIKeyHIUBTWIGXXUXST-UHFFFAOYSA-N
MW257.90 g/mol
LogP2.04
Rot. Bonds1

About 4-bromo-3-methoxyaniline;iron

4-bromo-3-methoxyaniline;iron (PubChem CID 158491783) has the molecular formula C7H8BrFeNO and a molecular weight of 257.90 g/mol. Its IUPAC name is 4-bromo-3-methoxyaniline;iron.

Molecular Properties

Compound Name4-bromo-3-methoxyaniline;iron
PubChem CID158491783
Molecular FormulaC7H8BrFeNO
Molecular Weight257.90 g/mol
Exact Mass256.91
IUPAC Name4-bromo-3-methoxyaniline;iron
SMILESCOc1cc(N)ccc1Br.[Fe]
InChIInChI=1S/C7H8BrNO.Fe/c1-10-7-4-5(9)2-3-6(7)8;/h2-4H,9H2,1H3;
InChIKeyHIUBTWIGXXUXST-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.90
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
4-bromo-3-ethoxyaniline
CID 7015503
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574
2-bromo-6-methoxybenzene-1,4-diamine
CID 10889334
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
4-amino-2-(2,5-dibromo-4-methoxyphenoxy)benzamide
CID 79407435
1-N-(4-bromo-3-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 82858182
4-bromo-3-(ethoxymethoxy)aniline
CID 103009022
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxyaniline;iron?
The IUPAC name of 4-bromo-3-methoxyaniline;iron (CID 158491783) is 4-bromo-3-methoxyaniline;iron.
What is the SMILES notation for 4-bromo-3-methoxyaniline;iron?
The canonical SMILES for 4-bromo-3-methoxyaniline;iron is COc1cc(N)ccc1Br.[Fe].
What is the InChIKey of 4-bromo-3-methoxyaniline;iron?
The InChIKey is HIUBTWIGXXUXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO.Fe/c1-10-7-4-5(9)2-3-6(7)8;/h2-4H,9H2,1H3;.
What are the key properties of 4-bromo-3-methoxyaniline;iron?
4-bromo-3-methoxyaniline;iron has a molecular weight of 257.90 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxyaniline;iron is sourced from PubChem (CID 158491783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).