2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide

C12H15BrN2O3S — CID 112692035

IUPAC2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
SMILESCSCC(C)N(C)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8(7-19-3)14(2)12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyXQQNGORIUWXYFG-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.18
Rot. Bonds5

About 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide

2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide (PubChem CID 112692035) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
PubChem CID112692035
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
SMILESCSCC(C)N(C)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8(7-19-3)14(2)12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,7H2,1-3H3
InChIKeyXQQNGORIUWXYFG-UHFFFAOYSA-N
XLogP3.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817082
2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 62722480
2-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 62244026
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
CID 97226413
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
2-amino-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656503
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide (CID 112692035) is 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide is CSCC(C)N(C)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
The InChIKey is XQQNGORIUWXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8(7-19-3)14(2)12(16)10-6-9(15(17)18)4-5-11(10)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide?
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide has a molecular weight of 347.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 112692035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).