9-methylbenzo[a]anthracene

C19H14 — CID 16930

IUPAC9-methylbenzo[a]anthracene
SMILESCc1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3
InChIKeyKYJPMPXTXCFCRM-UHFFFAOYSA-N
MW242.32 g/mol
LogP5.45
Rot. Bonds

About 9-methylbenzo[a]anthracene

9-methylbenzo[a]anthracene (PubChem CID 16930) has the molecular formula C19H14 and a molecular weight of 242.32 g/mol. Its IUPAC name is 9-methylbenzo[a]anthracene.

Molecular Properties

Compound Name9-methylbenzo[a]anthracene
PubChem CID16930
Molecular FormulaC19H14
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Name9-methylbenzo[a]anthracene
SMILESCc1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3
InChIKeyKYJPMPXTXCFCRM-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.32
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-methylbenzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
1-Methylnaphthalene
CID 7002
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
7,12-Dimethylbenz(a)anthracene
CID 6001
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153

Frequently Asked Questions

What is the IUPAC name of 9-methylbenzo[a]anthracene?
The IUPAC name of 9-methylbenzo[a]anthracene (CID 16930) is 9-methylbenzo[a]anthracene.
What is the SMILES notation for 9-methylbenzo[a]anthracene?
The canonical SMILES for 9-methylbenzo[a]anthracene is Cc1ccc2cc3c(ccc4ccccc43)cc2c1.
What is the InChIKey of 9-methylbenzo[a]anthracene?
The InChIKey is KYJPMPXTXCFCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3.
What are the key properties of 9-methylbenzo[a]anthracene?
9-methylbenzo[a]anthracene has a molecular weight of 242.32 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylbenzo[a]anthracene is sourced from PubChem (CID 16930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).