2,8-dinitrodibenzothiophene-3,7-diamine

C12H8N4O4S — CID 88898497

IUPAC2,8-dinitrodibenzothiophene-3,7-diamine
SMILESNc1cc2sc3cc(N)c([N+](=O)[O-])cc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O4S/c13-7-3-11-5(1-9(7)15(17)18)6-2-10(16(19)20)8(14)4-12(6)21-11/h1-4H,13-14H2
InChIKeyXVBLVSCPOVCKPU-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.04
Rot. Bonds2

About 2,8-dinitrodibenzothiophene-3,7-diamine

2,8-dinitrodibenzothiophene-3,7-diamine (PubChem CID 88898497) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2,8-dinitrodibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name2,8-dinitrodibenzothiophene-3,7-diamine
PubChem CID88898497
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC Name2,8-dinitrodibenzothiophene-3,7-diamine
SMILESNc1cc2sc3cc(N)c([N+](=O)[O-])cc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O4S/c13-7-3-11-5(1-9(7)15(17)18)6-2-10(16(19)20)8(14)4-12(6)21-11/h1-4H,13-14H2
InChIKeyXVBLVSCPOVCKPU-UHFFFAOYSA-N
XLogP3.04
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-nitro-1-benzothiophen-6-amine
CID 130805152
4-nitro-1-benzothiophene-2,6-diamine
CID 130925410
5-amino-2,4-dinitrobenzenethiol
CID 88541379
2-iodo-5-nitro-1-benzothiophen-4-amine
CID 130792511
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
CID 171374336
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
dibenzothiophene-2,3,7-triamine
CID 166974357
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
CID 165113923
5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
CID 23660786

Frequently Asked Questions

What is the IUPAC name of 2,8-dinitrodibenzothiophene-3,7-diamine?
The IUPAC name of 2,8-dinitrodibenzothiophene-3,7-diamine (CID 88898497) is 2,8-dinitrodibenzothiophene-3,7-diamine.
What is the SMILES notation for 2,8-dinitrodibenzothiophene-3,7-diamine?
The canonical SMILES for 2,8-dinitrodibenzothiophene-3,7-diamine is Nc1cc2sc3cc(N)c([N+](=O)[O-])cc3c2cc1[N+](=O)[O-].
What is the InChIKey of 2,8-dinitrodibenzothiophene-3,7-diamine?
The InChIKey is XVBLVSCPOVCKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c13-7-3-11-5(1-9(7)15(17)18)6-2-10(16(19)20)8(14)4-12(6)21-11/h1-4H,13-14H2.
What are the key properties of 2,8-dinitrodibenzothiophene-3,7-diamine?
2,8-dinitrodibenzothiophene-3,7-diamine has a molecular weight of 304.29 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dinitrodibenzothiophene-3,7-diamine is sourced from PubChem (CID 88898497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).