N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine

C10H15N5O4S — CID 81046261

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
SMILESNNc1ccc([N+](=O)[O-])c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H15N5O4S/c11-14-9-4-3-8(15(16)17)10(13-9)12-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,11H2,(H2,12,13,14)
InChIKeyXRYMANNXQUGXLK-UHFFFAOYSA-N
MW301.33 g/mol
LogP0.26
Rot. Bonds5

About N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine (PubChem CID 81046261) has the molecular formula C10H15N5O4S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
PubChem CID81046261
Molecular FormulaC10H15N5O4S
Molecular Weight301.33 g/mol
Exact Mass301.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
SMILESNNc1ccc([N+](=O)[O-])c(NCC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H15N5O4S/c11-14-9-4-3-8(15(16)17)10(13-9)12-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,11H2,(H2,12,13,14)
InChIKeyXRYMANNXQUGXLK-UHFFFAOYSA-N
XLogP0.26
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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]-6-hydrazinyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine (CID 81046261) is N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine is NNc1ccc([N+](=O)[O-])c(NCC2CCCS2(=O)=O)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine?
The InChIKey is XRYMANNXQUGXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4S/c11-14-9-4-3-8(15(16)17)10(13-9)12-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,11H2,(H2,12,13,14).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine has a molecular weight of 301.33 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine is sourced from PubChem (CID 81046261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).