carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid

C13H22CeNO4 — CID 162487777

IUPACcarbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid
SMILESCOc1cc(NC(=O)O)cc(OC)c1C.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C10H13NO4.3CH3.Ce/c1-6-8(14-2)4-7(11-10(12)13)5-9(6)15-3;;;;/h4-5,11H,1-3H3,(H,12,13);3*1H3;/q;3*-1;+3
InChIKeyNGXJNQUMJOCMRD-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.45
Rot. Bonds3

About carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid

carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid (PubChem CID 162487777) has the molecular formula C13H22CeNO4 and a molecular weight of 396.44 g/mol. Its IUPAC name is carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid.

Molecular Properties

Compound Namecarbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid
PubChem CID162487777
Molecular FormulaC13H22CeNO4
Molecular Weight396.44 g/mol
Exact Mass396.06
IUPAC Namecarbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid
SMILESCOc1cc(NC(=O)O)cc(OC)c1C.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C10H13NO4.3CH3.Ce/c1-6-8(14-2)4-7(11-10(12)13)5-9(6)15-3;;;;/h4-5,11H,1-3H3,(H,12,13);3*1H3;/q;3*-1;+3
InChIKeyNGXJNQUMJOCMRD-UHFFFAOYSA-N
XLogP3.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid?
The IUPAC name of carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid (CID 162487777) is carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid.
What is the SMILES notation for carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid?
The canonical SMILES for carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid is COc1cc(NC(=O)O)cc(OC)c1C.[CH3-].[CH3-].[CH3-].[Ce+3].
What is the InChIKey of carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid?
The InChIKey is NGXJNQUMJOCMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.3CH3.Ce/c1-6-8(14-2)4-7(11-10(12)13)5-9(6)15-3;;;;/h4-5,11H,1-3H3,(H,12,13);3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid?
carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid has a molecular weight of 396.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid is sourced from PubChem (CID 162487777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).