CID 174002528

C7H5BBrI — CID 174002528

IUPAC—
SMILES[B]c1cc(C)c(Br)cc1I
InChIInChI=1S/C7H5BBrI/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
InChIKeyKMPZLKCGVUEZHN-UHFFFAOYSA-N
MW306.74 g/mol
LogP2.16
Rot. Bonds

About CID 174002528

CID 174002528 (PubChem CID 174002528) has the molecular formula C7H5BBrI and a molecular weight of 306.74 g/mol.

Molecular Properties

Compound NameCID 174002528
PubChem CID174002528
Molecular FormulaC7H5BBrI
Molecular Weight306.74 g/mol
Exact Mass305.87
IUPAC Name—
SMILES[B]c1cc(C)c(Br)cc1I
InChIInChI=1S/C7H5BBrI/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
InChIKeyKMPZLKCGVUEZHN-UHFFFAOYSA-N
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 89023463
CID 89023463
(4-bromo-2-iodo-5-methylphenyl)methanamine
CID 171018926
CID 142262389
CID 142262389
1-bromo-5-(difluoromethyl)-4-iodo-2-methylbenzene
CID 171033406
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
1-bromo-4-iodo-2-methylbenzene
CID 2735574
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
CID 171033491
4-bromo-5-iodo-2-methylaniline
CID 104815623
CID 89241048
CID 89241048
CID 89339872
CID 89339872

Frequently Asked Questions

What is the IUPAC name of CID 174002528?
The IUPAC name of CID 174002528 (CID 174002528) is not available.
What is the SMILES notation for CID 174002528?
The canonical SMILES for CID 174002528 is [B]c1cc(C)c(Br)cc1I.
What is the InChIKey of CID 174002528?
The InChIKey is KMPZLKCGVUEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrI/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3.
What are the key properties of CID 174002528?
CID 174002528 has a molecular weight of 306.74 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174002528 is sourced from PubChem (CID 174002528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).