(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone

C11H12ClN3O3S — CID 62155078

IUPAC(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESNc1c(Cl)cc(C(=O)N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S/c12-8-5-7(6-9(10(8)13)15(17)18)11(16)14-1-3-19-4-2-14/h5-6H,1-4,13H2
InChIKeyHCXYFQZQVOKOIP-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.02
Rot. Bonds2

About (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone

(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone (PubChem CID 62155078) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.75 g/mol. Its IUPAC name is (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
PubChem CID62155078
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
SMILESNc1c(Cl)cc(C(=O)N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O3S/c12-8-5-7(6-9(10(8)13)15(17)18)11(16)14-1-3-19-4-2-14/h5-6H,1-4,13H2
InChIKeyHCXYFQZQVOKOIP-UHFFFAOYSA-N
XLogP2.02
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
CID 62187353
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone (CID 62155078) is (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone is Nc1c(Cl)cc(C(=O)N2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone?
The InChIKey is HCXYFQZQVOKOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c12-8-5-7(6-9(10(8)13)15(17)18)11(16)14-1-3-19-4-2-14/h5-6H,1-4,13H2.
What are the key properties of (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone?
(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone has a molecular weight of 301.75 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 62155078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).