CID 87067176

C12H13CaI3N2O2 — CID 87067176

IUPAC—
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca]
InChIInChI=1S/C12H13I3N2O2.Ca/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/b16-6+;
InChIKeyBTJLCZVWIZNYPE-FPUQOWELSA-N
MW638.04 g/mol
LogP3.36
Rot. Bonds5

About CID 87067176

CID 87067176 (PubChem CID 87067176) has the molecular formula C12H13CaI3N2O2 and a molecular weight of 638.04 g/mol.

Molecular Properties

Compound NameCID 87067176
PubChem CID87067176
Molecular FormulaC12H13CaI3N2O2
Molecular Weight638.04 g/mol
Exact Mass637.77
IUPAC Name—
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca]
InChIInChI=1S/C12H13I3N2O2.Ca/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/b16-6+;
InChIKeyBTJLCZVWIZNYPE-FPUQOWELSA-N
XLogP3.36
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.04
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87067176?
The IUPAC name of CID 87067176 (CID 87067176) is not available.
What is the SMILES notation for CID 87067176?
The canonical SMILES for CID 87067176 is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca].
What is the InChIKey of CID 87067176?
The InChIKey is BTJLCZVWIZNYPE-FPUQOWELSA-N. The full InChI is InChI=1S/C12H13I3N2O2.Ca/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/b16-6+;.
What are the key properties of CID 87067176?
CID 87067176 has a molecular weight of 638.04 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87067176 is sourced from PubChem (CID 87067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).