4-bromo-2-iodo-3-methylaniline

C7H7BrIN — CID 50998160

IUPAC4-bromo-2-iodo-3-methylaniline
SMILESCc1c(Br)ccc(N)c1I
InChIInChI=1S/C7H7BrIN/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,10H2,1H3
InChIKeyDOZVLCPXKOSQCE-UHFFFAOYSA-N
MW311.95 g/mol
LogP2.94
Rot. Bonds

About 4-bromo-2-iodo-3-methylaniline

4-bromo-2-iodo-3-methylaniline (PubChem CID 50998160) has the molecular formula C7H7BrIN and a molecular weight of 311.95 g/mol. Its IUPAC name is 4-bromo-2-iodo-3-methylaniline.

Molecular Properties

Compound Name4-bromo-2-iodo-3-methylaniline
PubChem CID50998160
Molecular FormulaC7H7BrIN
Molecular Weight311.95 g/mol
Exact Mass310.88
IUPAC Name4-bromo-2-iodo-3-methylaniline
SMILESCc1c(Br)ccc(N)c1I
InChIInChI=1S/C7H7BrIN/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,10H2,1H3
InChIKeyDOZVLCPXKOSQCE-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-3-methylaniline?
The IUPAC name of 4-bromo-2-iodo-3-methylaniline (CID 50998160) is 4-bromo-2-iodo-3-methylaniline.
What is the SMILES notation for 4-bromo-2-iodo-3-methylaniline?
The canonical SMILES for 4-bromo-2-iodo-3-methylaniline is Cc1c(Br)ccc(N)c1I.
What is the InChIKey of 4-bromo-2-iodo-3-methylaniline?
The InChIKey is DOZVLCPXKOSQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrIN/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,10H2,1H3.
What are the key properties of 4-bromo-2-iodo-3-methylaniline?
4-bromo-2-iodo-3-methylaniline has a molecular weight of 311.95 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-3-methylaniline is sourced from PubChem (CID 50998160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).