N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C13H16N2O5S — CID 80733100

IUPACN-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)Oc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-9(2)20-13-6-11(5-12(7-13)15(16)17)14-10-3-4-21(18,19)8-10/h3-7,9-10,14H,8H2,1-2H3
InChIKeyYHMUTQXLJAASCU-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.10
Rot. Bonds5

About N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 80733100) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID80733100
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)Oc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-9(2)20-13-6-11(5-12(7-13)15(16)17)14-10-3-4-21(18,19)8-10/h3-7,9-10,14H,8H2,1-2H3
InChIKeyYHMUTQXLJAASCU-UHFFFAOYSA-N
XLogP2.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80724445
N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60660426
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002545
N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
CID 80732172
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 80733100) is N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CC(C)Oc1cc(NC2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is YHMUTQXLJAASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9(2)20-13-6-11(5-12(7-13)15(16)17)14-10-3-4-21(18,19)8-10/h3-7,9-10,14H,8H2,1-2H3.
What are the key properties of N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 312.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 80733100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).