2-bromobenzo[a]anthracen-1-ol

C18H11BrO — CID 88522900

IUPAC2-bromobenzo[a]anthracen-1-ol
SMILESOc1c(Br)ccc2ccc3cc4ccccc4cc3c12
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/h1-10,20H
InChIKeyNBMMRBCYVKQALJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.61
Rot. Bonds

About 2-bromobenzo[a]anthracen-1-ol

2-bromobenzo[a]anthracen-1-ol (PubChem CID 88522900) has the molecular formula C18H11BrO and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-bromobenzo[a]anthracen-1-ol.

Molecular Properties

Compound Name2-bromobenzo[a]anthracen-1-ol
PubChem CID88522900
Molecular FormulaC18H11BrO
Molecular Weight323.19 g/mol
Exact Mass322.00
IUPAC Name2-bromobenzo[a]anthracen-1-ol
SMILESOc1c(Br)ccc2ccc3cc4ccccc4cc3c12
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/h1-10,20H
InChIKeyNBMMRBCYVKQALJ-UHFFFAOYSA-N
XLogP5.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.19
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
2-bromonaphthalene-1,8-diol
CID 23297382
acetic acid;benzo[a]anthracene-1,2-diol
CID 57354146
CID 89262500
CID 89262500
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
pentaphene;perylene
CID 159419403
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
1,2-dibromopyranthrene
CID 20551485
1-bromoanthracen-9-ol;methane
CID 21197331
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzo[a]anthracen-1-ol?
The IUPAC name of 2-bromobenzo[a]anthracen-1-ol (CID 88522900) is 2-bromobenzo[a]anthracen-1-ol.
What is the SMILES notation for 2-bromobenzo[a]anthracen-1-ol?
The canonical SMILES for 2-bromobenzo[a]anthracen-1-ol is Oc1c(Br)ccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of 2-bromobenzo[a]anthracen-1-ol?
The InChIKey is NBMMRBCYVKQALJ-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/h1-10,20H.
What are the key properties of 2-bromobenzo[a]anthracen-1-ol?
2-bromobenzo[a]anthracen-1-ol has a molecular weight of 323.19 g/mol, XLogP of 5.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzo[a]anthracen-1-ol is sourced from PubChem (CID 88522900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).