N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C12H13ClN2O5S — CID 7222854

IUPACN-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-2-1-9(6-11(10)15(17)18)14-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,14,16)/t8-/m0/s1
InChIKeyCZXAEGQKAKFIJU-QMMMGPOBSA-N
MW332.77 g/mol
LogP2.01
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7222854) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7222854
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-2-1-9(6-11(10)15(17)18)14-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,14,16)/t8-/m0/s1
InChIKeyCZXAEGQKAKFIJU-QMMMGPOBSA-N
XLogP2.01
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.01
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

N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108852320
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7438996

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7222854) is N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is CZXAEGQKAKFIJU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-10-2-1-9(6-11(10)15(17)18)14-12(16)5-8-3-4-21(19,20)7-8/h1-2,6,8H,3-5,7H2,(H,14,16)/t8-/m0/s1.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 332.77 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7222854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).