[1-(hydroxymethyl)pyren-2-yl]methanol

C18H14O2 — CID 54570957

IUPAC[1-(hydroxymethyl)pyren-2-yl]methanol
SMILESOCc1cc2ccc3cccc4ccc(c1CO)c2c34
InChIInChI=1S/C18H14O2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8,19-20H,9-10H2
InChIKeyZXFJCXBCAYEBGP-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.57
Rot. Bonds2

About [1-(hydroxymethyl)pyren-2-yl]methanol

[1-(hydroxymethyl)pyren-2-yl]methanol (PubChem CID 54570957) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is [1-(hydroxymethyl)pyren-2-yl]methanol.

Molecular Properties

Compound Name[1-(hydroxymethyl)pyren-2-yl]methanol
PubChem CID54570957
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name[1-(hydroxymethyl)pyren-2-yl]methanol
SMILESOCc1cc2ccc3cccc4ccc(c1CO)c2c34
InChIInChI=1S/C18H14O2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8,19-20H,9-10H2
InChIKeyZXFJCXBCAYEBGP-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-pentacyclo[6.6.2.02,7.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaenylmethanol
CID 141367882
anthracen-9-ylmethanol;pyren-2-ylmethanol
CID 158001139
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
1,2,3,4-tetraethylpyrene
CID 123156770
trimethyl(pyren-4-ylmethyl)-λ4-sulfane
CID 89370316
4-(2-methylpropyl)pyrene
CID 18737026
1-pyren-4-ylpyrene
CID 71343129
(3-ethenylpyren-1-yl)methanol
CID 154309037
1,2-bis(chloromethyl)perylene
CID 154400811
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
[1-(chloromethyl)pyren-2-yl]-dimethylsilane
CID 154394398
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)pyren-2-yl]methanol?
The IUPAC name of [1-(hydroxymethyl)pyren-2-yl]methanol (CID 54570957) is [1-(hydroxymethyl)pyren-2-yl]methanol.
What is the SMILES notation for [1-(hydroxymethyl)pyren-2-yl]methanol?
The canonical SMILES for [1-(hydroxymethyl)pyren-2-yl]methanol is OCc1cc2ccc3cccc4ccc(c1CO)c2c34.
What is the InChIKey of [1-(hydroxymethyl)pyren-2-yl]methanol?
The InChIKey is ZXFJCXBCAYEBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c19-9-14-8-13-5-4-11-2-1-3-12-6-7-15(16(14)10-20)18(13)17(11)12/h1-8,19-20H,9-10H2.
What are the key properties of [1-(hydroxymethyl)pyren-2-yl]methanol?
[1-(hydroxymethyl)pyren-2-yl]methanol has a molecular weight of 262.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)pyren-2-yl]methanol is sourced from PubChem (CID 54570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).