2-bromo-2H-benzo[a]anthracen-1-one

C18H11BrO — CID 141196101

IUPAC2-bromo-2H-benzo[a]anthracen-1-one
SMILESO=C1c2c(ccc3cc4ccccc4cc23)C=CC1Br
InChIInChI=1S/C18H11BrO/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20/h1-10,16H
InChIKeyJBLYHPFAWYWPID-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.97
Rot. Bonds

About 2-bromo-2H-benzo[a]anthracen-1-one

2-bromo-2H-benzo[a]anthracen-1-one (PubChem CID 141196101) has the molecular formula C18H11BrO and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-bromo-2H-benzo[a]anthracen-1-one.

Molecular Properties

Compound Name2-bromo-2H-benzo[a]anthracen-1-one
PubChem CID141196101
Molecular FormulaC18H11BrO
Molecular Weight323.19 g/mol
Exact Mass322.00
IUPAC Name2-bromo-2H-benzo[a]anthracen-1-one
SMILESO=C1c2c(ccc3cc4ccccc4cc23)C=CC1Br
InChIInChI=1S/C18H11BrO/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20/h1-10,16H
InChIKeyJBLYHPFAWYWPID-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-2H-benzo[a]anthracen-1-one
CID 162512293
anthracene;2H-benzo[a]anthracen-1-one
CID 163578321
1-oxo-2H-benzo[a]anthracene-3-carbonitrile
CID 88726368
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
2-bromobenzo[a]anthracen-1-ol
CID 88522900
anthracene;cyclohexa-2,5-diene-1,4-dione
CID 118268436
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
benzo[a]anthracene;hydrobromide
CID 159787028
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
CID 59742000
[1-[2-(hydroxymethyl)anthracen-1-yl]anthracen-2-yl]methanol
CID 12667018
(1S,14R)-hexacyclo[12.11.0.02,11.03,8.016,25.017,22]pentacosa-2(11),3,5,7,9,12,16(25),17,19,21,23-undecaen-15-one
CID 102130163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2H-benzo[a]anthracen-1-one?
The IUPAC name of 2-bromo-2H-benzo[a]anthracen-1-one (CID 141196101) is 2-bromo-2H-benzo[a]anthracen-1-one.
What is the SMILES notation for 2-bromo-2H-benzo[a]anthracen-1-one?
The canonical SMILES for 2-bromo-2H-benzo[a]anthracen-1-one is O=C1c2c(ccc3cc4ccccc4cc23)C=CC1Br.
What is the InChIKey of 2-bromo-2H-benzo[a]anthracen-1-one?
The InChIKey is JBLYHPFAWYWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20/h1-10,16H.
What are the key properties of 2-bromo-2H-benzo[a]anthracen-1-one?
2-bromo-2H-benzo[a]anthracen-1-one has a molecular weight of 323.19 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2H-benzo[a]anthracen-1-one is sourced from PubChem (CID 141196101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).