7-(bromomethyl)-12-methylbenzo[a]anthracene

C20H15Br — CID 27767

IUPAC7-(bromomethyl)-12-methylbenzo[a]anthracene
SMILESCc1c2ccccc2c(CBr)c2ccc3ccccc3c12
InChIInChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
InChIKeyIBWBDNBSIFGSLW-UHFFFAOYSA-N
MW335.24 g/mol
LogP6.35
Rot. Bonds1

About 7-(bromomethyl)-12-methylbenzo[a]anthracene

7-(bromomethyl)-12-methylbenzo[a]anthracene (PubChem CID 27767) has the molecular formula C20H15Br and a molecular weight of 335.24 g/mol. Its IUPAC name is 7-(bromomethyl)-12-methylbenzo[a]anthracene.

Molecular Properties

Compound Name7-(bromomethyl)-12-methylbenzo[a]anthracene
PubChem CID27767
Molecular FormulaC20H15Br
Molecular Weight335.24 g/mol
Exact Mass334.04
IUPAC Name7-(bromomethyl)-12-methylbenzo[a]anthracene
SMILESCc1c2ccccc2c(CBr)c2ccc3ccccc3c12
InChIInChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
InChIKeyIBWBDNBSIFGSLW-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-12-methylbenzo[a]anthracene?
The IUPAC name of 7-(bromomethyl)-12-methylbenzo[a]anthracene (CID 27767) is 7-(bromomethyl)-12-methylbenzo[a]anthracene.
What is the SMILES notation for 7-(bromomethyl)-12-methylbenzo[a]anthracene?
The canonical SMILES for 7-(bromomethyl)-12-methylbenzo[a]anthracene is Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12.
What is the InChIKey of 7-(bromomethyl)-12-methylbenzo[a]anthracene?
The InChIKey is IBWBDNBSIFGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3.
What are the key properties of 7-(bromomethyl)-12-methylbenzo[a]anthracene?
7-(bromomethyl)-12-methylbenzo[a]anthracene has a molecular weight of 335.24 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-12-methylbenzo[a]anthracene is sourced from PubChem (CID 27767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).