1-isothiocyanato-2-nitronaphthalene

C11H6N2O2S — CID 21454493

IUPAC1-isothiocyanato-2-nitronaphthalene
SMILESO=[N+]([O-])c1ccc2ccccc2c1N=C=S
InChIInChI=1S/C11H6N2O2S/c14-13(15)10-6-5-8-3-1-2-4-9(8)11(10)12-7-16/h1-6H
InChIKeyQVRQCTMAVMJXFR-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.48
Rot. Bonds2

About 1-isothiocyanato-2-nitronaphthalene

1-isothiocyanato-2-nitronaphthalene (PubChem CID 21454493) has the molecular formula C11H6N2O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-isothiocyanato-2-nitronaphthalene.

Molecular Properties

Compound Name1-isothiocyanato-2-nitronaphthalene
PubChem CID21454493
Molecular FormulaC11H6N2O2S
Molecular Weight230.25 g/mol
Exact Mass230.01
IUPAC Name1-isothiocyanato-2-nitronaphthalene
SMILESO=[N+]([O-])c1ccc2ccccc2c1N=C=S
InChIInChI=1S/C11H6N2O2S/c14-13(15)10-6-5-8-3-1-2-4-9(8)11(10)12-7-16/h1-6H
InChIKeyQVRQCTMAVMJXFR-UHFFFAOYSA-N
XLogP3.48
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-isothiocyanatonaphthalene-2-carbonitrile
CID 141025852
4-nitrophenanthrene
CID 139058403
chrysene;6-nitrochrysene
CID 161186476
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-ethoxy-2-nitronaphthalene
CID 15811705
methane;6-nitrochrysene
CID 87770303
1-methoxy-2-nitronaphthalene
CID 10899709
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
1-nitronaphthalene;hydrate
CID 174470741
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
formonitrile;1-nitronaphthalene
CID 174387830
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-nitronaphthalene?
The IUPAC name of 1-isothiocyanato-2-nitronaphthalene (CID 21454493) is 1-isothiocyanato-2-nitronaphthalene.
What is the SMILES notation for 1-isothiocyanato-2-nitronaphthalene?
The canonical SMILES for 1-isothiocyanato-2-nitronaphthalene is O=[N+]([O-])c1ccc2ccccc2c1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-nitronaphthalene?
The InChIKey is QVRQCTMAVMJXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S/c14-13(15)10-6-5-8-3-1-2-4-9(8)11(10)12-7-16/h1-6H.
What are the key properties of 1-isothiocyanato-2-nitronaphthalene?
1-isothiocyanato-2-nitronaphthalene has a molecular weight of 230.25 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-nitronaphthalene is sourced from PubChem (CID 21454493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).