[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate

C15H16N2O4S — CID 150976520

IUPAC[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(-c2ccsc2)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C15H16N2O4S/c1-15(2,21-14(16)18)8-11-4-3-10(7-13(11)17(19)20)12-5-6-22-9-12/h3-7,9H,8H2,1-2H3,(H2,16,18)
InChIKeyLPFBRQDGYIKUPB-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.74
Rot. Bonds5

About [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate

[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate (PubChem CID 150976520) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
PubChem CID150976520
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(-c2ccsc2)cc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C15H16N2O4S/c1-15(2,21-14(16)18)8-11-4-3-10(7-13(11)17(19)20)12-5-6-22-9-12/h3-7,9H,8H2,1-2H3,(H2,16,18)
InChIKeyLPFBRQDGYIKUPB-UHFFFAOYSA-N
XLogP3.74
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.74
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-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151666610
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 150422630
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966884
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68969954
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(2-nitrophenyl)methyl carbamate
CID 21490181
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate (CID 150976520) is [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate is CC(C)(Cc1ccc(-c2ccsc2)cc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate?
The InChIKey is LPFBRQDGYIKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-15(2,21-14(16)18)8-11-4-3-10(7-13(11)17(19)20)12-5-6-22-9-12/h3-7,9H,8H2,1-2H3,(H2,16,18).
What are the key properties of [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate?
[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate has a molecular weight of 320.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate is sourced from PubChem (CID 150976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).