CID 57358544

C16H23ClIN2O4 — CID 57358544

IUPAC—
SMILESCc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.[IH+].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C8H11N.ClHO4.HI/c2*1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h2*4-5H,1-3H3;(H,2,3,4,5);1H/q;;;+1/p-1
InChIKeyFEIJCZROOMHFOY-UHFFFAOYSA-M
MW469.73 g/mol
LogP-4.01
Rot. Bonds

About CID 57358544

CID 57358544 (PubChem CID 57358544) has the molecular formula C16H23ClIN2O4 and a molecular weight of 469.73 g/mol.

Molecular Properties

Compound NameCID 57358544
PubChem CID57358544
Molecular FormulaC16H23ClIN2O4
Molecular Weight469.73 g/mol
Exact Mass469.04
IUPAC Name—
SMILESCc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.[IH+].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C8H11N.ClHO4.HI/c2*1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h2*4-5H,1-3H3;(H,2,3,4,5);1H/q;;;+1/p-1
InChIKeyFEIJCZROOMHFOY-UHFFFAOYSA-M
XLogP-4.01
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.73
LogP ≤ 5-4.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57358544?
The IUPAC name of CID 57358544 (CID 57358544) is not available.
What is the SMILES notation for CID 57358544?
The canonical SMILES for CID 57358544 is Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.[IH+].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of CID 57358544?
The InChIKey is FEIJCZROOMHFOY-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H11N.ClHO4.HI/c2*1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h2*4-5H,1-3H3;(H,2,3,4,5);1H/q;;;+1/p-1.
What are the key properties of CID 57358544?
CID 57358544 has a molecular weight of 469.73 g/mol, XLogP of -4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57358544 is sourced from PubChem (CID 57358544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).