CID 66898035

C14H10Al2CaN2O6 — CID 66898035

IUPAC—
SMILESNc1ccc(C(=O)[O-])c(O[Al])c1.Nc1ccc(C(=O)[O-])c(O[Al])c1.[Ca+2]
InChIInChI=1S/2C7H7NO3.2Al.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;/h2*1-3,9H,8H2,(H,10,11);;;/q;;2*+1;+2/p-4
InChIKeyVZFGFZLJDIPHCQ-UHFFFAOYSA-J
MW396.28 g/mol
LogP-2.19
Rot. Bonds4

About CID 66898035

CID 66898035 (PubChem CID 66898035) has the molecular formula C14H10Al2CaN2O6 and a molecular weight of 396.28 g/mol.

Molecular Properties

Compound NameCID 66898035
PubChem CID66898035
Molecular FormulaC14H10Al2CaN2O6
Molecular Weight396.28 g/mol
Exact Mass395.98
IUPAC Name—
SMILESNc1ccc(C(=O)[O-])c(O[Al])c1.Nc1ccc(C(=O)[O-])c(O[Al])c1.[Ca+2]
InChIInChI=1S/2C7H7NO3.2Al.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;/h2*1-3,9H,8H2,(H,10,11);;;/q;;2*+1;+2/p-4
InChIKeyVZFGFZLJDIPHCQ-UHFFFAOYSA-J
XLogP-2.19
TPSA150.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66898035?
The IUPAC name of CID 66898035 (CID 66898035) is not available.
What is the SMILES notation for CID 66898035?
The canonical SMILES for CID 66898035 is Nc1ccc(C(=O)[O-])c(O[Al])c1.Nc1ccc(C(=O)[O-])c(O[Al])c1.[Ca+2].
What is the InChIKey of CID 66898035?
The InChIKey is VZFGFZLJDIPHCQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H7NO3.2Al.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;/h2*1-3,9H,8H2,(H,10,11);;;/q;;2*+1;+2/p-4.
What are the key properties of CID 66898035?
CID 66898035 has a molecular weight of 396.28 g/mol, XLogP of -2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66898035 is sourced from PubChem (CID 66898035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).