3-(8-nitronaphthalen-2-yl)propan-1-ol

C13H13NO3 — CID 53483211

IUPAC3-(8-nitronaphthalen-2-yl)propan-1-ol
SMILESO=[N+]([O-])c1cccc2ccc(CCCO)cc12
InChIInChI=1S/C13H13NO3/c15-8-2-3-10-6-7-11-4-1-5-13(14(16)17)12(11)9-10/h1,4-7,9,15H,2-3,8H2
InChIKeyQGQLUVWKBLGMSG-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.67
Rot. Bonds4

About 3-(8-nitronaphthalen-2-yl)propan-1-ol

3-(8-nitronaphthalen-2-yl)propan-1-ol (PubChem CID 53483211) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(8-nitronaphthalen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-(8-nitronaphthalen-2-yl)propan-1-ol
PubChem CID53483211
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(8-nitronaphthalen-2-yl)propan-1-ol
SMILESO=[N+]([O-])c1cccc2ccc(CCCO)cc12
InChIInChI=1S/C13H13NO3/c15-8-2-3-10-6-7-11-4-1-5-13(14(16)17)12(11)9-10/h1,4-7,9,15H,2-3,8H2
InChIKeyQGQLUVWKBLGMSG-UHFFFAOYSA-N
XLogP2.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.67
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'}

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Related Compounds

(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
3-[6-(3-hydroxypropyl)naphthalen-2-yl]propan-1-ol
CID 19907378
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
1-nitronaphthalene;hydrate
CID 174470741
8-nitronaphthalene-2-carbonitrile
CID 12060830
formonitrile;1-nitronaphthalene
CID 174387830
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
(8-nitronaphthalen-2-yl) sulfite
CID 174883830
2-[4-(2-methyl-6-nitrophenoxy)phenyl]ethanol
CID 107709663
4-nitrophenanthrene
CID 139058403
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitronaphthalen-2-yl)propan-1-ol?
The IUPAC name of 3-(8-nitronaphthalen-2-yl)propan-1-ol (CID 53483211) is 3-(8-nitronaphthalen-2-yl)propan-1-ol.
What is the SMILES notation for 3-(8-nitronaphthalen-2-yl)propan-1-ol?
The canonical SMILES for 3-(8-nitronaphthalen-2-yl)propan-1-ol is O=[N+]([O-])c1cccc2ccc(CCCO)cc12.
What is the InChIKey of 3-(8-nitronaphthalen-2-yl)propan-1-ol?
The InChIKey is QGQLUVWKBLGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-8-2-3-10-6-7-11-4-1-5-13(14(16)17)12(11)9-10/h1,4-7,9,15H,2-3,8H2.
What are the key properties of 3-(8-nitronaphthalen-2-yl)propan-1-ol?
3-(8-nitronaphthalen-2-yl)propan-1-ol has a molecular weight of 231.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitronaphthalen-2-yl)propan-1-ol is sourced from PubChem (CID 53483211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).