3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde

C7H6BrIO — CID 142719289

IUPAC3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
SMILESO=CC1=C(CBr)C=IC=C1
InChIInChI=1S/C7H6BrIO/c8-3-7-4-9-2-1-6(7)5-10/h1-2,4-5H,3H2
InChIKeyQFNCQFLRNDNPGR-UHFFFAOYSA-N
MW312.93 g/mol
LogP2.18
Rot. Bonds2

About 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde

3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde (PubChem CID 142719289) has the molecular formula C7H6BrIO and a molecular weight of 312.93 g/mol. Its IUPAC name is 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde.

Molecular Properties

Compound Name3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
PubChem CID142719289
Molecular FormulaC7H6BrIO
Molecular Weight312.93 g/mol
Exact Mass311.86
IUPAC Name3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
SMILESO=CC1=C(CBr)C=IC=C1
InChIInChI=1S/C7H6BrIO/c8-3-7-4-9-2-1-6(7)5-10/h1-2,4-5H,3H2
InChIKeyQFNCQFLRNDNPGR-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.93
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
CID 142719802
CID 91156707
CID 91156707
4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid
CID 142738066
1,4,5,8-tetrakis(bromomethyl)biphenylene
CID 13401426
CID 5377441
CID 5377441
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
3-(bromomethyl)-4-fluorobenzaldehyde;ethane
CID 145351644
5-bromo-3-(bromomethyl)-2-hydroxybenzaldehyde
CID 71413041
7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde
CID 131052890

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The IUPAC name of 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde (CID 142719289) is 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde.
What is the SMILES notation for 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The canonical SMILES for 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde is O=CC1=C(CBr)C=IC=C1.
What is the InChIKey of 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The InChIKey is QFNCQFLRNDNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO/c8-3-7-4-9-2-1-6(7)5-10/h1-2,4-5H,3H2.
What are the key properties of 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde has a molecular weight of 312.93 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde is sourced from PubChem (CID 142719289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).