6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde

C13H11BrO — CID 13400882

IUPAC6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde
SMILESCC1(C=O)C=CC(Br)=Cc2ccccc21
InChIInChI=1S/C13H11BrO/c1-13(9-15)7-6-11(14)8-10-4-2-3-5-12(10)13/h2-9H,1H3
InChIKeyLNRXBBNVVMWIGW-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.45
Rot. Bonds1

About 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde

6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde (PubChem CID 13400882) has the molecular formula C13H11BrO and a molecular weight of 263.13 g/mol. Its IUPAC name is 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde.

Molecular Properties

Compound Name6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde
PubChem CID13400882
Molecular FormulaC13H11BrO
Molecular Weight263.13 g/mol
Exact Mass262.00
IUPAC Name6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde
SMILESCC1(C=O)C=CC(Br)=Cc2ccccc21
InChIInChI=1S/C13H11BrO/c1-13(9-15)7-6-11(14)8-10-4-2-3-5-12(10)13/h2-9H,1H3
InChIKeyLNRXBBNVVMWIGW-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11138116
(4-bromophenyl)-[(1R)-1-methylinden-1-yl]methanone
CID 11088281
N,2-dimethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
CID 154303446
1,4-dimethylnaphthalene-1,4-diol
CID 14120481
2,6-bis(1-methylinden-1-yl)pyridine
CID 139415880
2-bromo-1H-quinoline-2-carbaldehyde
CID 151252670
1,1-dimethylindene-2-carboxamide
CID 174388236
4-bromo-1H-1-benzazepine
CID 19388528
(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one
CID 102530223
3-chloro-10,10-dimethylanthracen-1-one
CID 163216725
dichloro-(1-methylinden-1-yl)borane
CID 135083238
1,1,3,3-tetramethylspiro[cyclobutane-2,1'-indene]
CID 58564330

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde?
The IUPAC name of 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde (CID 13400882) is 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde.
What is the SMILES notation for 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde?
The canonical SMILES for 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde is CC1(C=O)C=CC(Br)=Cc2ccccc21.
What is the InChIKey of 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde?
The InChIKey is LNRXBBNVVMWIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO/c1-13(9-15)7-6-11(14)8-10-4-2-3-5-12(10)13/h2-9H,1H3.
What are the key properties of 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde?
6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde has a molecular weight of 263.13 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methylbenzo[7]annulene-9-carbaldehyde is sourced from PubChem (CID 13400882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).