[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine

C13H18N2O5S — CID 115337812

IUPAC[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCOc1cc(CC2(CN)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7-9,14H2,1H3
InChIKeyUQLRBNRAHCXBSO-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.91
Rot. Bonds5

About [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine

[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 115337812) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
PubChem CID115337812
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCOc1cc(CC2(CN)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7-9,14H2,1H3
InChIKeyUQLRBNRAHCXBSO-UHFFFAOYSA-N
XLogP0.91
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337759
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
[3-[(4-bromophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 78992045
[3-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 78992044
[1,1-dioxo-3-(thiophen-3-ylmethyl)thiolan-3-yl]methanamine
CID 78992067
2-cyclopropyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxolan-3-amine
CID 104510248
N-ethyl-1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanamine
CID 106797815
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
3-[(3-methoxy-5-nitrophenyl)methoxy]-3-methylpiperidine
CID 107385743
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 81154711

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine (CID 115337812) is [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine is COc1cc(CC2(CN)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is UQLRBNRAHCXBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7-9,14H2,1H3.
What are the key properties of [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 314.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 115337812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).