N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C20H26N2O3S2 — CID 3279291

IUPACN-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CC3CCCC(C2)C32SCCS2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N2O3S2/c1-12-8-13(2)18(17(9-12)22(24)25)21-19(23)14-10-15-4-3-5-16(11-14)20(15)26-6-7-27-20/h8-9,14-16H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyBALVPWQZFLJPJL-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.15
Rot. Bonds3

About N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 3279291) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID3279291
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CC3CCCC(C2)C32SCCS2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N2O3S2/c1-12-8-13(2)18(17(9-12)22(24)25)21-19(23)14-10-15-4-3-5-16(11-14)20(15)26-6-7-27-20/h8-9,14-16H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyBALVPWQZFLJPJL-UHFFFAOYSA-N
XLogP5.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 3279291) is N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is Cc1cc(C)c(NC(=O)C2CC3CCCC(C2)C32SCCS2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is BALVPWQZFLJPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-12-8-13(2)18(17(9-12)22(24)25)21-19(23)14-10-15-4-3-5-16(11-14)20(15)26-6-7-27-20/h8-9,14-16H,3-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-6-nitrophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 3279291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).