N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine

C11H13BrN2O4S — CID 104814909

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(Br)c(NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-7-4-9(12)10(5-11(7)14(15)16)13-8-2-3-19(17,18)6-8/h4-5,8,13H,2-3,6H2,1H3
InChIKeyXZCOKGMAXQLTIL-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.26
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine

N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 104814909) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
PubChem CID104814909
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(Br)c(NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-7-4-9(12)10(5-11(7)14(15)16)13-8-2-3-19(17,18)6-8/h4-5,8,13H,2-3,6H2,1H3
InChIKeyXZCOKGMAXQLTIL-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 104815010
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine (CID 104814909) is N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine is Cc1cc(Br)c(NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XZCOKGMAXQLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-7-4-9(12)10(5-11(7)14(15)16)13-8-2-3-19(17,18)6-8/h4-5,8,13H,2-3,6H2,1H3.
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine?
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 349.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 104814909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).