N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H14N2O4S — CID 60677171

IUPACN-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(NC1C=CS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4S/c1-9(13-11-5-6-19(17,18)8-11)10-3-2-4-12(7-10)14(15)16/h2-7,9,11,13H,8H2,1H3
InChIKeyWUYPZJWHOVDVIG-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.56
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 60677171) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID60677171
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameN-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(NC1C=CS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4S/c1-9(13-11-5-6-19(17,18)8-11)10-3-2-4-12(7-10)14(15)16/h2-7,9,11,13H,8H2,1H3
InChIKeyWUYPZJWHOVDVIG-UHFFFAOYSA-N
XLogP1.56
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.56
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

1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 54864456
3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43679681
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81235906
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 60677171) is N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is CC(NC1C=CS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is WUYPZJWHOVDVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(13-11-5-6-19(17,18)8-11)10-3-2-4-12(7-10)14(15)16/h2-7,9,11,13H,8H2,1H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 282.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 60677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).