1-nitronaphthalene

C10H7NO2 — CID 6849

IUPAC1-nitronaphthalene
SMILESO=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyRJKGJBPXVHTNJL-UHFFFAOYSA-N
MW173.17 g/mol
LogP2.75
Rot. Bonds1

About 1-nitronaphthalene

1-nitronaphthalene (PubChem CID 6849) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-nitronaphthalene.

Molecular Properties

Compound Name1-nitronaphthalene
PubChem CID6849
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name1-nitronaphthalene
SMILESO=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyRJKGJBPXVHTNJL-UHFFFAOYSA-N
XLogP2.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-nitronaphthalene?
The IUPAC name of 1-nitronaphthalene (CID 6849) is 1-nitronaphthalene.
What is the SMILES notation for 1-nitronaphthalene?
The canonical SMILES for 1-nitronaphthalene is O=[N+]([O-])c1cccc2ccccc12.
What is the InChIKey of 1-nitronaphthalene?
The InChIKey is RJKGJBPXVHTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H.
What are the key properties of 1-nitronaphthalene?
1-nitronaphthalene has a molecular weight of 173.17 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitronaphthalene is sourced from PubChem (CID 6849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).