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

C20H15ClO — CID 10946723

IUPAC6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
SMILESOC1CCCc2c1c(Cl)c1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H15ClO/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
InChIKeyHRVOUBHSWFXOAG-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.61
Rot. Bonds

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

6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol (PubChem CID 10946723) has the molecular formula C20H15ClO and a molecular weight of 306.79 g/mol. Its IUPAC name is 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol.

Molecular Properties

Compound Name6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
PubChem CID10946723
Molecular FormulaC20H15ClO
Molecular Weight306.79 g/mol
Exact Mass306.08
IUPAC Name6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
SMILESOC1CCCc2c1c(Cl)c1ccc3cccc4ccc2c1c34
InChIInChI=1S/C20H15ClO/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
InChIKeyHRVOUBHSWFXOAG-UHFFFAOYSA-N
XLogP5.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.61
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

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1-cyclopentylpyrene
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3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
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(1R)-5-chloro-7,8-difluoro-1,2,3,4-tetrahydronaphthalen-1-ol
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CID 79014499
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The IUPAC name of 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol (CID 10946723) is 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol.
What is the SMILES notation for 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The canonical SMILES for 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol is OC1CCCc2c1c(Cl)c1ccc3cccc4ccc2c1c34.
What is the InChIKey of 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
The InChIKey is HRVOUBHSWFXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO/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-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol?
6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol has a molecular weight of 306.79 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 6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol is sourced from PubChem (CID 10946723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).