2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline

C12H5Br2Cl2N3O4S — CID 10459251

IUPAC2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline
SMILESNc1c(Sc2c([N+](=O)[O-])c(Br)cc(Br)c2[N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C12H5Br2Cl2N3O4S/c13-4-3-5(14)11(19(22)23)12(10(4)18(20)21)24-7-2-1-6(15)8(16)9(7)17/h1-3H,17H2
InChIKeyFCOKHZVGRZELJM-UHFFFAOYSA-N
MW517.97 g/mol
LogP6.07
Rot. Bonds4

About 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline

2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline (PubChem CID 10459251) has the molecular formula C12H5Br2Cl2N3O4S and a molecular weight of 517.97 g/mol. Its IUPAC name is 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline
PubChem CID10459251
Molecular FormulaC12H5Br2Cl2N3O4S
Molecular Weight517.97 g/mol
Exact Mass514.77
IUPAC Name2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline
SMILESNc1c(Sc2c([N+](=O)[O-])c(Br)cc(Br)c2[N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C12H5Br2Cl2N3O4S/c13-4-3-5(14)11(19(22)23)12(10(4)18(20)21)24-7-2-1-6(15)8(16)9(7)17/h1-3H,17H2
InChIKeyFCOKHZVGRZELJM-UHFFFAOYSA-N
XLogP6.07
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
3,4,6-trichloro-2-nitroaniline
CID 3397577
3,6-dichloro-2-nitroaniline
CID 3576459
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
N-(4-bromo-2,6-dichloro-3-nitrophenyl)acetamide
CID 12622271
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline
CID 11308055
1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene
CID 174649016
1,3-dichloro-5-(2,6-dichlorophenyl)sulfanyl-2-nitrobenzene
CID 90344337

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline?
The IUPAC name of 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline (CID 10459251) is 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline.
What is the SMILES notation for 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline?
The canonical SMILES for 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline is Nc1c(Sc2c([N+](=O)[O-])c(Br)cc(Br)c2[N+](=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline?
The InChIKey is FCOKHZVGRZELJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2Cl2N3O4S/c13-4-3-5(14)11(19(22)23)12(10(4)18(20)21)24-7-2-1-6(15)8(16)9(7)17/h1-3H,17H2.
What are the key properties of 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline?
2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline has a molecular weight of 517.97 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-(3,5-dibromo-2,6-dinitrophenyl)sulfanylaniline is sourced from PubChem (CID 10459251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).