sodium 3-nitro-4-sulfanylbenzonitrile

C7H4N2NaO2S+ — CID 23676650

IUPACsodium 3-nitro-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H4N2O2S.Na/c8-4-5-1-2-7(12)6(3-5)9(10)11;/h1-3,12H;/q;+1
InChIKeyYPZBSEBKKARPIT-UHFFFAOYSA-N
MW203.18 g/mol
LogP-1.24
Rot. Bonds1

About sodium 3-nitro-4-sulfanylbenzonitrile

sodium 3-nitro-4-sulfanylbenzonitrile (PubChem CID 23676650) has the molecular formula C7H4N2NaO2S+ and a molecular weight of 203.18 g/mol. Its IUPAC name is sodium 3-nitro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Namesodium 3-nitro-4-sulfanylbenzonitrile
PubChem CID23676650
Molecular FormulaC7H4N2NaO2S+
Molecular Weight203.18 g/mol
Exact Mass202.99
IUPAC Namesodium 3-nitro-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H4N2O2S.Na/c8-4-5-1-2-7(12)6(3-5)9(10)11;/h1-3,12H;/q;+1
InChIKeyYPZBSEBKKARPIT-UHFFFAOYSA-N
XLogP-1.24
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 5-1.24
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-nitrobenzonitrile
CID 595901
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-amino-4-nitrobenzonitrile
CID 11491982
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
4-(2,2-dibromoethenyl)-3-nitrobenzonitrile
CID 91619868
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
8-nitronaphthalene-2-carbonitrile
CID 12060830

Frequently Asked Questions

What is the IUPAC name of sodium 3-nitro-4-sulfanylbenzonitrile?
The IUPAC name of sodium 3-nitro-4-sulfanylbenzonitrile (CID 23676650) is sodium 3-nitro-4-sulfanylbenzonitrile.
What is the SMILES notation for sodium 3-nitro-4-sulfanylbenzonitrile?
The canonical SMILES for sodium 3-nitro-4-sulfanylbenzonitrile is N#Cc1ccc(S)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-nitro-4-sulfanylbenzonitrile?
The InChIKey is YPZBSEBKKARPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S.Na/c8-4-5-1-2-7(12)6(3-5)9(10)11;/h1-3,12H;/q;+1.
What are the key properties of sodium 3-nitro-4-sulfanylbenzonitrile?
sodium 3-nitro-4-sulfanylbenzonitrile has a molecular weight of 203.18 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-nitro-4-sulfanylbenzonitrile is sourced from PubChem (CID 23676650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).