N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C12H15ClN2O4S — CID 62101099

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-2-1-10(12(5-11)15(16)17)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyYXSIQEVUJMICRJ-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.77
Rot. Bonds5

About N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 62101099) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID62101099
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-2-1-10(12(5-11)15(16)17)7-14-6-9-3-4-20(18,19)8-9/h1-2,5,9,14H,3-4,6-8H2
InChIKeyYXSIQEVUJMICRJ-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

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222854
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 62101099) is N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is O=[N+]([O-])c1cc(Cl)ccc1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is YXSIQEVUJMICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-11-2-1-10(12(5-11)15(16)17)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-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(4-chloro-2-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-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 62101099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).