N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C13H19N3O4S — CID 103185558

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1cnc(CNCC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-3-4-21(19,20)8-11/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyNTJKAZIFDGGFRZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.13
Rot. Bonds5

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 103185558) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID103185558
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1cnc(CNCC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-3-4-21(19,20)8-11/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyNTJKAZIFDGGFRZ-UHFFFAOYSA-N
XLogP1.13
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.13
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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 103185688
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
CID 103185680
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 62741194
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 106010877
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 103185558) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is Cc1cnc(CNCC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is NTJKAZIFDGGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-3-4-21(19,20)8-11/h5,11,14H,3-4,6-8H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 313.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 103185558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).