9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide

C14H12N2O6S2 — CID 57400809

IUPAC9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESCOc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C14H12N2O6S2/c1-21-11-5-4-10(8-12(11)22-2)23-13-6-3-9(16(17)18)7-14(13)24(19,20)15-23/h3-8H,1-2H3
InChIKeyIFYOUIZWPSBSGD-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.53
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide

9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (PubChem CID 57400809) has the molecular formula C14H12N2O6S2 and a molecular weight of 368.39 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
PubChem CID57400809
Molecular FormulaC14H12N2O6S2
Molecular Weight368.39 g/mol
Exact Mass368.01
IUPAC Name9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESCOc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C14H12N2O6S2/c1-21-11-5-4-10(8-12(11)22-2)23-13-6-3-9(16(17)18)7-14(13)24(19,20)15-23/h3-8H,1-2H3
InChIKeyIFYOUIZWPSBSGD-UHFFFAOYSA-N
XLogP2.53
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (CID 57400809) is 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is COc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The InChIKey is IFYOUIZWPSBSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S2/c1-21-11-5-4-10(8-12(11)22-2)23-13-6-3-9(16(17)18)7-14(13)24(19,20)15-23/h3-8H,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide has a molecular weight of 368.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-4-nitro-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is sourced from PubChem (CID 57400809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).