2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol

C13H13NO4 — CID 21417941

IUPAC2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
SMILESCOc1c([N+](=O)[O-])cc(CCO)c2ccccc12
InChIInChI=1S/C13H13NO4/c1-18-13-11-5-3-2-4-10(11)9(6-7-15)8-12(13)14(16)17/h2-5,8,15H,6-7H2,1H3
InChIKeyVOSFWQXZRSNSOG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.29
Rot. Bonds4

About 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol

2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol (PubChem CID 21417941) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
PubChem CID21417941
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
SMILESCOc1c([N+](=O)[O-])cc(CCO)c2ccccc12
InChIInChI=1S/C13H13NO4/c1-18-13-11-5-3-2-4-10(11)9(6-7-15)8-12(13)14(16)17/h2-5,8,15H,6-7H2,1H3
InChIKeyVOSFWQXZRSNSOG-UHFFFAOYSA-N
XLogP2.29
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-nitronaphthalene
CID 12579212
1-methoxy-2-nitronaphthalene
CID 10899709
5-(2-hydroxyethyl)-2-methoxy-3-nitrobenzamide
CID 165400648
2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
[4-[[3-(hydroxymethyl)-4-methoxynaphthalen-1-yl]methyl]-1-methoxynaphthalen-2-yl]methanol
CID 10620308
methanol;(2-nitrophenyl)methanol
CID 70046885
2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
CID 13239131
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
2-[4-(2-hydroxyethyl)naphthalen-1-yl]ethanol
CID 12582392
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol?
The IUPAC name of 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol (CID 21417941) is 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol.
What is the SMILES notation for 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol?
The canonical SMILES for 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol is COc1c([N+](=O)[O-])cc(CCO)c2ccccc12.
What is the InChIKey of 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol?
The InChIKey is VOSFWQXZRSNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-13-11-5-3-2-4-10(11)9(6-7-15)8-12(13)14(16)17/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol?
2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol has a molecular weight of 247.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol is sourced from PubChem (CID 21417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).