2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline

C12H15BrN2O4S — CID 103269379

IUPAC2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCC2CCS(=O)(=O)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-8-4-11(10(13)5-12(8)15(16)17)14-6-9-2-3-20(18,19)7-9/h4-5,9,14H,2-3,6-7H2,1H3
InChIKeyMSQJJLOHFJKLAE-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.51
Rot. Bonds4

About 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline

2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline (PubChem CID 103269379) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
PubChem CID103269379
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCC2CCS(=O)(=O)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-8-4-11(10(13)5-12(8)15(16)17)14-6-9-2-3-20(18,19)7-9/h4-5,9,14H,2-3,6-7H2,1H3
InChIKeyMSQJJLOHFJKLAE-UHFFFAOYSA-N
XLogP2.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.51
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

N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
CID 104815007
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507830
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
CID 122132245
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
CID 103144978
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline (CID 103269379) is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline is Cc1cc(NCC2CCS(=O)(=O)C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline?
The InChIKey is MSQJJLOHFJKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-8-4-11(10(13)5-12(8)15(16)17)14-6-9-2-3-20(18,19)7-9/h4-5,9,14H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline?
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline has a molecular weight of 363.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline is sourced from PubChem (CID 103269379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).