4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline

C11H13ClN2O4S — CID 47157036

IUPAC4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O4S/c12-9-1-2-10(11(5-9)14(15)16)13-6-8-3-4-19(17,18)7-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyHWRNNAMBDLGTJI-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.09
Rot. Bonds4

About 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline (PubChem CID 47157036) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
PubChem CID47157036
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O4S/c12-9-1-2-10(11(5-9)14(15)16)13-6-8-3-4-19(17,18)7-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyHWRNNAMBDLGTJI-UHFFFAOYSA-N
XLogP2.09
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.09
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

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline (CID 47157036) is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Cl)ccc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline?
The InChIKey is HWRNNAMBDLGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c12-9-1-2-10(11(5-9)14(15)16)13-6-8-3-4-19(17,18)7-8/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline?
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline has a molecular weight of 304.75 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 47157036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).