2-nitro-1-pyren-1-ylethanol

C18H13NO3 — CID 50899215

IUPAC2-nitro-1-pyren-1-ylethanol
SMILESO=[N+]([O-])CC(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H13NO3/c20-16(10-19(21)22)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9,16,20H,10H2
InChIKeyAZTXWPNIDLSAQP-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.89
Rot. Bonds3

About 2-nitro-1-pyren-1-ylethanol

2-nitro-1-pyren-1-ylethanol (PubChem CID 50899215) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-nitro-1-pyren-1-ylethanol.

Molecular Properties

Compound Name2-nitro-1-pyren-1-ylethanol
PubChem CID50899215
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name2-nitro-1-pyren-1-ylethanol
SMILESO=[N+]([O-])CC(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H13NO3/c20-16(10-19(21)22)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9,16,20H,10H2
InChIKeyAZTXWPNIDLSAQP-UHFFFAOYSA-N
XLogP3.89
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-1,3-di(pyren-1-yl)propan-1-ol
CID 101123700
1-(1-nitropyren-2-yl)ethanol
CID 25186271
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
3-pyren-1-ylbutan-2-one
CID 129287617
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
1-[2-(aminomethyl)phenyl]-2-nitroethanol
CID 152641794
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
1-pyren-1-ylpropan-1-amine
CID 57432894
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-pyren-1-ylethanol?
The IUPAC name of 2-nitro-1-pyren-1-ylethanol (CID 50899215) is 2-nitro-1-pyren-1-ylethanol.
What is the SMILES notation for 2-nitro-1-pyren-1-ylethanol?
The canonical SMILES for 2-nitro-1-pyren-1-ylethanol is O=[N+]([O-])CC(O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-nitro-1-pyren-1-ylethanol?
The InChIKey is AZTXWPNIDLSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-16(10-19(21)22)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9,16,20H,10H2.
What are the key properties of 2-nitro-1-pyren-1-ylethanol?
2-nitro-1-pyren-1-ylethanol has a molecular weight of 291.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-pyren-1-ylethanol is sourced from PubChem (CID 50899215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).