CID 160640573

C9H18Cl2N2O+2 — CID 160640573

IUPAC—
SMILESC=C=[N+](C)C.C=CO.C[N+](C)=C(Cl)Cl
InChIInChI=1S/C4H8N.C3H6Cl2N.C2H4O/c1-4-5(2)3;1-6(2)3(4)5;1-2-3/h1H2,2-3H3;1-2H3;2-3H,1H2/q2*+1;
InChIKeyRJCUKHYXYUYZRQ-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.89
Rot. Bonds

About CID 160640573

CID 160640573 (PubChem CID 160640573) has the molecular formula C9H18Cl2N2O+2 and a molecular weight of 241.16 g/mol.

Molecular Properties

Compound NameCID 160640573
PubChem CID160640573
Molecular FormulaC9H18Cl2N2O+2
Molecular Weight241.16 g/mol
Exact Mass240.08
IUPAC Name—
SMILESC=C=[N+](C)C.C=CO.C[N+](C)=C(Cl)Cl
InChIInChI=1S/C4H8N.C3H6Cl2N.C2H4O/c1-4-5(2)3;1-6(2)3(4)5;1-2-3/h1H2,2-3H3;1-2H3;2-3H,1H2/q2*+1;
InChIKeyRJCUKHYXYUYZRQ-UHFFFAOYSA-N
XLogP1.89
TPSA26.25 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160640573?
The IUPAC name of CID 160640573 (CID 160640573) is not available.
What is the SMILES notation for CID 160640573?
The canonical SMILES for CID 160640573 is C=C=[N+](C)C.C=CO.C[N+](C)=C(Cl)Cl.
What is the InChIKey of CID 160640573?
The InChIKey is RJCUKHYXYUYZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N.C3H6Cl2N.C2H4O/c1-4-5(2)3;1-6(2)3(4)5;1-2-3/h1H2,2-3H3;1-2H3;2-3H,1H2/q2*+1;.
What are the key properties of CID 160640573?
CID 160640573 has a molecular weight of 241.16 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160640573 is sourced from PubChem (CID 160640573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).