CID 87882698

C13H12N4NaO3S — CID 87882698

IUPAC—
SMILESCC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nsnc12.[Na]
InChIInChI=1S/C13H12N4O3S.Na/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11;/h4-5,8H,1-3H3;
InChIKeyAUSVZJULEDYUOC-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.44
Rot. Bonds3

About CID 87882698

CID 87882698 (PubChem CID 87882698) has the molecular formula C13H12N4NaO3S and a molecular weight of 327.32 g/mol.

Molecular Properties

Compound NameCID 87882698
PubChem CID87882698
Molecular FormulaC13H12N4NaO3S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name—
SMILESCC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nsnc12.[Na]
InChIInChI=1S/C13H12N4O3S.Na/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11;/h4-5,8H,1-3H3;
InChIKeyAUSVZJULEDYUOC-UHFFFAOYSA-N
XLogP2.44
TPSA109.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
CID 22016121
2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22508232
ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
CID 130442262

Frequently Asked Questions

What is the IUPAC name of CID 87882698?
The IUPAC name of CID 87882698 (CID 87882698) is not available.
What is the SMILES notation for CID 87882698?
The canonical SMILES for CID 87882698 is CC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nsnc12.[Na].
What is the InChIKey of CID 87882698?
The InChIKey is AUSVZJULEDYUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S.Na/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11;/h4-5,8H,1-3H3;.
What are the key properties of CID 87882698?
CID 87882698 has a molecular weight of 327.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87882698 is sourced from PubChem (CID 87882698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).