N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline

C10H11BrN2O4S — CID 113343363

IUPACN-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
SMILESC=C(Br)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4S/c1-7(11)6-12-8-4-3-5-9(18(2,16)17)10(8)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyMWGPOMDVBQSVCV-UHFFFAOYSA-N
MW335.18 g/mol
LogP2.32
Rot. Bonds5

About N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline

N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 113343363) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID113343363
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC NameN-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
SMILESC=C(Br)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4S/c1-7(11)6-12-8-4-3-5-9(18(2,16)17)10(8)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyMWGPOMDVBQSVCV-UHFFFAOYSA-N
XLogP2.32
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 52.32
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-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline (CID 113343363) is N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline is C=C(Br)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is MWGPOMDVBQSVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c1-7(11)6-12-8-4-3-5-9(18(2,16)17)10(8)13(14)15/h3-5,12H,1,6H2,2H3.
What are the key properties of N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 335.18 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 113343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).