2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide

C11H9ClN2O4S — CID 3113374

IUPAC2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O4S/c12-8-5-6(14(17)18)1-2-7(8)10(15)13-9-3-4-19-11(9)16/h1-2,5,9H,3-4H2,(H,13,15)
InChIKeyBWIGZSVIZFCNFC-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.01
Rot. Bonds3

About 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide

2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 3113374) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
PubChem CID3113374
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O4S/c12-8-5-6(14(17)18)1-2-7(8)10(15)13-9-3-4-19-11(9)16/h1-2,5,9H,3-4H2,(H,13,15)
InChIKeyBWIGZSVIZFCNFC-UHFFFAOYSA-N
XLogP2.01
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-chloro-4-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2468990
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616971
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
2-chloro-N-(2-cyclopropyloxolan-3-yl)-4-nitrobenzamide
CID 103864624
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide (CID 3113374) is 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide is O=C(NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is BWIGZSVIZFCNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-8-5-6(14(17)18)1-2-7(8)10(15)13-9-3-4-19-11(9)16/h1-2,5,9H,3-4H2,(H,13,15).
What are the key properties of 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide?
2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide has a molecular weight of 300.72 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 3113374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).