N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine

C10H13N3O4S — CID 81039958

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C10H13N3O4S/c14-13(15)10-7-11-4-3-9(10)12-6-8-2-1-5-18(8,16)17/h3-4,7-8H,1-2,5-6H2,(H,11,12)
InChIKeyKIUFGOIXZJSUNU-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.98
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine (PubChem CID 81039958) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
PubChem CID81039958
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C10H13N3O4S/c14-13(15)10-7-11-4-3-9(10)12-6-8-2-1-5-18(8,16)17/h3-4,7-8H,1-2,5-6H2,(H,11,12)
InChIKeyKIUFGOIXZJSUNU-UHFFFAOYSA-N
XLogP0.98
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine (CID 81039958) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine?
The InChIKey is KIUFGOIXZJSUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c14-13(15)10-7-11-4-3-9(10)12-6-8-2-1-5-18(8,16)17/h3-4,7-8H,1-2,5-6H2,(H,11,12).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine has a molecular weight of 271.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 81039958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).