1-(1-nitropyren-2-yl)ethanol

C18H13NO3 — CID 25186271

IUPAC1-(1-nitropyren-2-yl)ethanol
SMILESCC(O)c1cc2ccc3cccc4ccc(c1[N+](=O)[O-])c2c34
InChIInChI=1S/C18H13NO3/c1-10(20)15-9-13-6-5-11-3-2-4-12-7-8-14(17(13)16(11)12)18(15)19(21)22/h2-10,20H,1H3
InChIKeyJLVQPRGDMBCQCU-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.55
Rot. Bonds2

About 1-(1-nitropyren-2-yl)ethanol

1-(1-nitropyren-2-yl)ethanol (PubChem CID 25186271) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(1-nitropyren-2-yl)ethanol.

Molecular Properties

Compound Name1-(1-nitropyren-2-yl)ethanol
PubChem CID25186271
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name1-(1-nitropyren-2-yl)ethanol
SMILESCC(O)c1cc2ccc3cccc4ccc(c1[N+](=O)[O-])c2c34
InChIInChI=1S/C18H13NO3/c1-10(20)15-9-13-6-5-11-3-2-4-12-7-8-14(17(13)16(11)12)18(15)19(21)22/h2-10,20H,1H3
InChIKeyJLVQPRGDMBCQCU-UHFFFAOYSA-N
XLogP4.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.55
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

2-nitro-1-pyren-1-ylethanol
CID 50899215
2,7-ditert-butyl-1,8-dinitropyrene
CID 10363854
(2-propan-2-ylpyren-1-yl)phosphonic acid
CID 150049818
5-(1-hydroxyethyl)-6-nitro-1-benzofuran-7-ol
CID 177352259
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
1,12-dimethyl-7-nitrobenzo[a]anthracene
CID 23625270
3-pyren-1-ylbutan-2-one
CID 129287617
4-butan-2-ylpyrene
CID 155644437
phenyl(pyren-4-yl)methanol
CID 10733609
4,9-di(propan-2-yl)pyrene
CID 145027852
1-(3-nitropyren-4-yl)ethanone
CID 25186269
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153

Frequently Asked Questions

What is the IUPAC name of 1-(1-nitropyren-2-yl)ethanol?
The IUPAC name of 1-(1-nitropyren-2-yl)ethanol (CID 25186271) is 1-(1-nitropyren-2-yl)ethanol.
What is the SMILES notation for 1-(1-nitropyren-2-yl)ethanol?
The canonical SMILES for 1-(1-nitropyren-2-yl)ethanol is CC(O)c1cc2ccc3cccc4ccc(c1[N+](=O)[O-])c2c34.
What is the InChIKey of 1-(1-nitropyren-2-yl)ethanol?
The InChIKey is JLVQPRGDMBCQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-10(20)15-9-13-6-5-11-3-2-4-12-7-8-14(17(13)16(11)12)18(15)19(21)22/h2-10,20H,1H3.
What are the key properties of 1-(1-nitropyren-2-yl)ethanol?
1-(1-nitropyren-2-yl)ethanol has a molecular weight of 291.31 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitropyren-2-yl)ethanol is sourced from PubChem (CID 25186271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).