6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol

C20H15BrO — CID 10594063

IUPAC6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
SMILESOC1CCCc2c1c(Br)c1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H15BrO/c21-20-15-10-8-12-4-1-3-11-7-9-14(18(15)17(11)12)13-5-2-6-16(22)19(13)20/h1,3-4,7-10,16,22H,2,5-6H2
InChIKeyLFLAFCPKWRFYPA-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.72
Rot. Bonds

About 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol

6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol (PubChem CID 10594063) has the molecular formula C20H15BrO and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol.

Molecular Properties

Compound Name6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
PubChem CID10594063
Molecular FormulaC20H15BrO
Molecular Weight351.24 g/mol
Exact Mass350.03
IUPAC Name6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
SMILESOC1CCCc2c1c(Br)c1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H15BrO/c21-20-15-10-8-12-4-1-3-11-7-9-14(18(15)17(11)12)13-5-2-6-16(22)19(13)20/h1,3-4,7-10,16,22H,2,5-6H2
InChIKeyLFLAFCPKWRFYPA-UHFFFAOYSA-N
XLogP5.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
(3-Bromonaphthalen-2-yl)methanol
CID 264948
(8-Bromonaphthalen-1-yl)methanol
CID 2780087
1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
CID 92048
10-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 159823
7-Bromo-2-naphthalenemethanol
CID 22240133
(4-Bromonaphthalen-2-yl)methanol
CID 59869315
2-(3-Bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
CID 90669669
Bis[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methanol
CID 101389705
(1S,2R)-1-(6-bromonaphthalen-2-yl)-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
CID 165415767
[17-Bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
CID 134864958
(1-Bromonaphthalen-2-yl)methanol
CID 13113200

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The IUPAC name of 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol (CID 10594063) is 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol.
What is the SMILES notation for 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The canonical SMILES for 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol is OC1CCCc2c1c(Br)c1ccc3cccc4ccc2c1c34.
What is the InChIKey of 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The InChIKey is LFLAFCPKWRFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO/c21-20-15-10-8-12-4-1-3-11-7-9-14(18(15)17(11)12)13-5-2-6-16(22)19(13)20/h1,3-4,7-10,16,22H,2,5-6H2.
What are the key properties of 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol has a molecular weight of 351.24 g/mol, XLogP of 5.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol is sourced from PubChem (CID 10594063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).