CID 172796646

C14H14MgN2O4 — CID 172796646

IUPAC—
SMILESNc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.[Mg]
InChIInChI=1S/2C7H7NO2.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4H,8H2,(H,9,10);
InChIKeyQHFOOWWUPPMIFN-UHFFFAOYSA-N
MW298.58 g/mol
LogP1.55
Rot. Bonds2

About CID 172796646

CID 172796646 (PubChem CID 172796646) has the molecular formula C14H14MgN2O4 and a molecular weight of 298.58 g/mol.

Molecular Properties

Compound NameCID 172796646
PubChem CID172796646
Molecular FormulaC14H14MgN2O4
Molecular Weight298.58 g/mol
Exact Mass298.08
IUPAC Name—
SMILESNc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.[Mg]
InChIInChI=1S/2C7H7NO2.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4H,8H2,(H,9,10);
InChIKeyQHFOOWWUPPMIFN-UHFFFAOYSA-N
XLogP1.55
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.58
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 172796646 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-aminobenzoic acid;propanoic acid
CID 67067565
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
2-aminobenzoic acid;4-phenylpyridine
CID 139196914
3-amino-2-iodobenzoic acid
CID 22266658
benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115
2-aminobenzoic acid;3-aminobutanamide
CID 175052233

Frequently Asked Questions

What is the IUPAC name of CID 172796646?
The IUPAC name of CID 172796646 (CID 172796646) is not available.
What is the SMILES notation for CID 172796646?
The canonical SMILES for CID 172796646 is Nc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.[Mg].
What is the InChIKey of CID 172796646?
The InChIKey is QHFOOWWUPPMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4H,8H2,(H,9,10);.
What are the key properties of CID 172796646?
CID 172796646 has a molecular weight of 298.58 g/mol, XLogP of 1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172796646 is sourced from PubChem (CID 172796646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).