N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C12H15ClN2O4S — CID 61058268

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15ClN2O4S/c13-12-2-1-11(15(16)17)5-10(12)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyQAFUYMOVXREHNJ-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.77
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 61058268) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID61058268
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15ClN2O4S/c13-12-2-1-11(15(16)17)5-10(12)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyQAFUYMOVXREHNJ-UHFFFAOYSA-N
XLogP1.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.77
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-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 61058268) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is O=[N+]([O-])c1ccc(Cl)c(CNCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is QAFUYMOVXREHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-12-2-1-11(15(16)17)5-10(12)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 318.78 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 61058268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).