2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide

C12H10ClN3O3S — CID 115931084

IUPAC2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
SMILESN#CC1(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCSC1
InChIInChI=1S/C12H10ClN3O3S/c13-10-8(2-1-3-9(10)16(18)19)11(17)15-12(6-14)4-5-20-7-12/h1-3H,4-5,7H2,(H,15,17)
InChIKeyCOOHYLKUQMRDEY-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.38
Rot. Bonds3

About 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide

2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide (PubChem CID 115931084) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
PubChem CID115931084
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
SMILESN#CC1(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCSC1
InChIInChI=1S/C12H10ClN3O3S/c13-10-8(2-1-3-9(10)16(18)19)11(17)15-12(6-14)4-5-20-7-12/h1-3H,4-5,7H2,(H,15,17)
InChIKeyCOOHYLKUQMRDEY-UHFFFAOYSA-N
XLogP2.38
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.38
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

2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234
4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
2-chloro-N-(1-cyanocyclopentyl)-5-nitropyridine-4-carboxamide
CID 103733579
4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
CID 78805852
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-3-nitrobenzoyl bromide
CID 139677086

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide (CID 115931084) is 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide is N#CC1(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CCSC1.
What is the InChIKey of 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is COOHYLKUQMRDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-10-8(2-1-3-9(10)16(18)19)11(17)15-12(6-14)4-5-20-7-12/h1-3H,4-5,7H2,(H,15,17).
What are the key properties of 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide?
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 311.75 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 115931084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).