N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide

C12H12ClN3O6S — CID 108513508

IUPACN'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClN3O6S/c13-9-2-1-8(16(19)20)5-10(9)15-12(18)11(17)14-7-3-4-23(21,22)6-7/h1-2,5,7H,3-4,6H2,(H,14,17)(H,15,18)
InChIKeyAFOVIGHVUCVLQY-UHFFFAOYSA-N
MW361.76 g/mol
LogP0.49
Rot. Bonds3

About N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide

N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108513508) has the molecular formula C12H12ClN3O6S and a molecular weight of 361.76 g/mol. Its IUPAC name is N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108513508
Molecular FormulaC12H12ClN3O6S
Molecular Weight361.76 g/mol
Exact Mass361.01
IUPAC NameN'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClN3O6S/c13-9-2-1-8(16(19)20)5-10(9)15-12(18)11(17)14-7-3-4-23(21,22)6-7/h1-2,5,7H,3-4,6H2,(H,14,17)(H,15,18)
InChIKeyAFOVIGHVUCVLQY-UHFFFAOYSA-N
XLogP0.49
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
CID 6598448
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
CID 43389408
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
CID 103803501
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide (CID 108513508) is N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is AFOVIGHVUCVLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O6S/c13-9-2-1-8(16(19)20)5-10(9)15-12(18)11(17)14-7-3-4-23(21,22)6-7/h1-2,5,7H,3-4,6H2,(H,14,17)(H,15,18).
What are the key properties of N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide?
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 361.76 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).