N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C12H15ClN2O4S — CID 81038565

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H15ClN2O4S/c13-11-4-1-5-12(15(16)17)10(11)8-14-7-9-3-2-6-20(9,18)19/h1,4-5,9,14H,2-3,6-8H2
InChIKeyCLYKDOFTGZGBRG-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.91
Rot. Bonds5

About N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81038565) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81038565
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H15ClN2O4S/c13-11-4-1-5-12(15(16)17)10(11)8-14-7-9-3-2-6-20(9,18)19/h1,4-5,9,14H,2-3,6-8H2
InChIKeyCLYKDOFTGZGBRG-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81038565) is N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=[N+]([O-])c1cccc(Cl)c1CNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is CLYKDOFTGZGBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-11-4-1-5-12(15(16)17)10(11)8-14-7-9-3-2-6-20(9,18)19/h1,4-5,9,14H,2-3,6-8H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 318.78 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81038565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).