N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine

C11H13BrN2O4S — CID 79767753

IUPACN-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1cc(NC2CCCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C11H13BrN2O4S/c12-10-4-3-8(6-11(10)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyYVVVDIRHLYVWOZ-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.35
Rot. Bonds3

About N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine

N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine (PubChem CID 79767753) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
PubChem CID79767753
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC NameN-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1cc(NC2CCCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C11H13BrN2O4S/c12-10-4-3-8(6-11(10)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyYVVVDIRHLYVWOZ-UHFFFAOYSA-N
XLogP2.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.35
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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Related Compounds

4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
CID 80912856
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine (CID 79767753) is N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine is O=[N+]([O-])c1cc(NC2CCCS(=O)(=O)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine?
The InChIKey is YVVVDIRHLYVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c12-10-4-3-8(6-11(10)14(15)16)13-9-2-1-5-19(17,18)7-9/h3-4,6,9,13H,1-2,5,7H2.
What are the key properties of N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine?
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine has a molecular weight of 349.21 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 79767753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).