8-nitronaphthalene-2-carbonitrile

C11H6N2O2 — CID 12060830

IUPAC8-nitronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H6N2O2/c12-7-8-4-5-9-2-1-3-11(13(14)15)10(9)6-8/h1-6H
InChIKeyXUTQMQLDLOCRRS-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.62
Rot. Bonds1

About 8-nitronaphthalene-2-carbonitrile

8-nitronaphthalene-2-carbonitrile (PubChem CID 12060830) has the molecular formula C11H6N2O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 8-nitronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name8-nitronaphthalene-2-carbonitrile
PubChem CID12060830
Molecular FormulaC11H6N2O2
Molecular Weight198.18 g/mol
Exact Mass198.04
IUPAC Name8-nitronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H6N2O2/c12-7-8-4-5-9-2-1-3-11(13(14)15)10(9)6-8/h1-6H
InChIKeyXUTQMQLDLOCRRS-UHFFFAOYSA-N
XLogP2.62
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

1-nitronaphthalene;hydrate
CID 174470741
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
CID 104831710
formonitrile;1-nitronaphthalene
CID 174387830
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480

Frequently Asked Questions

What is the IUPAC name of 8-nitronaphthalene-2-carbonitrile?
The IUPAC name of 8-nitronaphthalene-2-carbonitrile (CID 12060830) is 8-nitronaphthalene-2-carbonitrile.
What is the SMILES notation for 8-nitronaphthalene-2-carbonitrile?
The canonical SMILES for 8-nitronaphthalene-2-carbonitrile is N#Cc1ccc2cccc([N+](=O)[O-])c2c1.
What is the InChIKey of 8-nitronaphthalene-2-carbonitrile?
The InChIKey is XUTQMQLDLOCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2/c12-7-8-4-5-9-2-1-3-11(13(14)15)10(9)6-8/h1-6H.
What are the key properties of 8-nitronaphthalene-2-carbonitrile?
8-nitronaphthalene-2-carbonitrile has a molecular weight of 198.18 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitronaphthalene-2-carbonitrile is sourced from PubChem (CID 12060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).