3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile

C12H13N3O4S — CID 104717722

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c13-6-10-2-1-3-11(12(10)15(16)17)14-7-9-4-5-20(18,19)8-9/h1-3,9,14H,4-5,7-8H2
InChIKeyCAFNVQXIUCJOST-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.31
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile (PubChem CID 104717722) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
PubChem CID104717722
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c13-6-10-2-1-3-11(12(10)15(16)17)14-7-9-4-5-20(18,19)8-9/h1-3,9,14H,4-5,7-8H2
InChIKeyCAFNVQXIUCJOST-UHFFFAOYSA-N
XLogP1.31
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.31
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-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549058
1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 60734497
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 62315285
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
CID 104719947
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile (CID 104717722) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile is N#Cc1cccc(NCC2CCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile?
The InChIKey is CAFNVQXIUCJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-6-10-2-1-3-11(12(10)15(16)17)14-7-9-4-5-20(18,19)8-9/h1-3,9,14H,4-5,7-8H2.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile?
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile has a molecular weight of 295.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).