N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate

C10H12N4O4S — CID 146615841

IUPACN-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
SMILESC#CCNC(=O)c1cc[n+](CCNS(=O)(=O)[O-])nc1
InChIInChI=1S/C10H12N4O4S/c1-2-4-11-10(15)9-3-6-14(12-8-9)7-5-13-19(16,17)18/h1,3,6,8,13H,4-5,7H2,(H-,11,15,16,17,18)
InChIKeyDDFOZMNPZOFSHS-UHFFFAOYSA-N
MW284.30 g/mol
LogP-2.22
Rot. Bonds6

About N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate

N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate (PubChem CID 146615841) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate.

Molecular Properties

Compound NameN-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
PubChem CID146615841
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC NameN-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
SMILESC#CCNC(=O)c1cc[n+](CCNS(=O)(=O)[O-])nc1
InChIInChI=1S/C10H12N4O4S/c1-2-4-11-10(15)9-3-6-14(12-8-9)7-5-13-19(16,17)18/h1,3,6,8,13H,4-5,7H2,(H-,11,15,16,17,18)
InChIKeyDDFOZMNPZOFSHS-UHFFFAOYSA-N
XLogP-2.22
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate?
The IUPAC name of N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate (CID 146615841) is N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate.
What is the SMILES notation for N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate?
The canonical SMILES for N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate is C#CCNC(=O)c1cc[n+](CCNS(=O)(=O)[O-])nc1.
What is the InChIKey of N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate?
The InChIKey is DDFOZMNPZOFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-2-4-11-10(15)9-3-6-14(12-8-9)7-5-13-19(16,17)18/h1,3,6,8,13H,4-5,7H2,(H-,11,15,16,17,18).
What are the key properties of N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate?
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate has a molecular weight of 284.30 g/mol, XLogP of -2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate is sourced from PubChem (CID 146615841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).