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

C14H7N5O4S — CID 22016149

IUPAC2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])c2nsnc12
InChIInChI=1S/C14H7N5O4S/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
InChIKeySRWGPNVSBZSJFH-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.16
Rot. Bonds4

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

2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile (PubChem CID 22016149) has the molecular formula C14H7N5O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
PubChem CID22016149
Molecular FormulaC14H7N5O4S
Molecular Weight341.31 g/mol
Exact Mass341.02
IUPAC Name2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])c2nsnc12
InChIInChI=1S/C14H7N5O4S/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
InChIKeySRWGPNVSBZSJFH-UHFFFAOYSA-N
XLogP3.16
TPSA135.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.16
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

sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22508232
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 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile (CID 22016149) is 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for 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.
What is the InChIKey of 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
The InChIKey is SRWGPNVSBZSJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O4S/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.
What are the key properties of 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile?
2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile has a molecular weight of 341.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 22016149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).