sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile

C14H7N5NaO4S+ — CID 22508232

IUPACsodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])c2nsnc12.[Na+]
InChIInChI=1S/C14H7N5O4S.Na/c15-7-10(8-3-1-2-4-11(8)18(20)21)9-5-6-12(19(22)23)14-13(9)16-24-17-14;/h1-6,10H;/q;+1
InChIKeyQNTIJLVKRVNVKC-UHFFFAOYSA-N
MW364.30 g/mol
LogP0.17
Rot. Bonds4

About sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile

sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile (PubChem CID 22508232) has the molecular formula C14H7N5NaO4S+ and a molecular weight of 364.30 g/mol. Its IUPAC name is sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Namesodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
PubChem CID22508232
Molecular FormulaC14H7N5NaO4S+
Molecular Weight364.30 g/mol
Exact Mass364.01
IUPAC Namesodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])c2nsnc12.[Na+]
InChIInChI=1S/C14H7N5O4S.Na/c15-7-10(8-3-1-2-4-11(8)18(20)21)9-5-6-12(19(22)23)14-13(9)16-24-17-14;/h1-6,10H;/q;+1
InChIKeyQNTIJLVKRVNVKC-UHFFFAOYSA-N
XLogP0.17
TPSA135.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
CID 87882698
CID 87882698
ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
acetonitrile;1,2-dinitrobenzene
CID 174895848
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The IUPAC name of sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile (CID 22508232) is sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile is N#CC(c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])c2nsnc12.[Na+].
What is the InChIKey of sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The InChIKey is QNTIJLVKRVNVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O4S.Na/c15-7-10(8-3-1-2-4-11(8)18(20)21)9-5-6-12(19(22)23)14-13(9)16-24-17-14;/h1-6,10H;/q;+1.
What are the key properties of sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile has a molecular weight of 364.30 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 22508232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).