CID 173095693

C2H8ClNO7 — CID 173095693

IUPAC—
SMILESNCC(O)(O)O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C2H7NO3.ClHO4/c3-1-2(4,5)6;2-1(3,4)5/h4-6H,1,3H2;(H,2,3,4,5)
InChIKeyOSPVWZBJEHQTIK-UHFFFAOYSA-N
MW193.54 g/mol
LogP-6.55
Rot. Bonds1

About CID 173095693

CID 173095693 (PubChem CID 173095693) has the molecular formula C2H8ClNO7 and a molecular weight of 193.54 g/mol.

Molecular Properties

Compound NameCID 173095693
PubChem CID173095693
Molecular FormulaC2H8ClNO7
Molecular Weight193.54 g/mol
Exact Mass193.00
IUPAC Name—
SMILESNCC(O)(O)O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C2H7NO3.ClHO4/c3-1-2(4,5)6;2-1(3,4)5/h4-6H,1,3H2;(H,2,3,4,5)
InChIKeyOSPVWZBJEHQTIK-UHFFFAOYSA-N
XLogP-6.55
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.54
LogP ≤ 5-6.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173095693?
The IUPAC name of CID 173095693 (CID 173095693) is not available.
What is the SMILES notation for CID 173095693?
The canonical SMILES for CID 173095693 is NCC(O)(O)O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173095693?
The InChIKey is OSPVWZBJEHQTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3.ClHO4/c3-1-2(4,5)6;2-1(3,4)5/h4-6H,1,3H2;(H,2,3,4,5).
What are the key properties of CID 173095693?
CID 173095693 has a molecular weight of 193.54 g/mol, XLogP of -6.55, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173095693 is sourced from PubChem (CID 173095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).