CID 178095806

C11H10AlF2N2O4 — CID 178095806

IUPAC—
SMILES[H]/N=C1\O[Al]c2c(OC)c(CC(N)C(=O)O)c(F)c(F)c21
InChIInChI=1S/C11H11F2N2O4.Al/c1-19-7-3-5(10(15)16)9(13)8(12)4(7)2-6(14)11(17)18;/h6H,2,14H2,1H3,(H2,15,16)(H,17,18);/q;+1/p-1
InChIKeyIAQUZHGRUXNSKV-UHFFFAOYSA-M
MW299.19 g/mol
LogP-0.47
Rot. Bonds4

About CID 178095806

CID 178095806 (PubChem CID 178095806) has the molecular formula C11H10AlF2N2O4 and a molecular weight of 299.19 g/mol.

Molecular Properties

Compound NameCID 178095806
PubChem CID178095806
Molecular FormulaC11H10AlF2N2O4
Molecular Weight299.19 g/mol
Exact Mass299.04
IUPAC Name—
SMILES[H]/N=C1\O[Al]c2c(OC)c(CC(N)C(=O)O)c(F)c(F)c21
InChIInChI=1S/C11H11F2N2O4.Al/c1-19-7-3-5(10(15)16)9(13)8(12)4(7)2-6(14)11(17)18;/h6H,2,14H2,1H3,(H2,15,16)(H,17,18);/q;+1/p-1
InChIKeyIAQUZHGRUXNSKV-UHFFFAOYSA-M
XLogP-0.47
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
CID 178095727
CID 178095727
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
2-amino-3-[2-fluoro-3,4-dimethoxy-5-methyl-6-(methylcarbamoylamino)phenyl]propanoic acid;ethane
CID 178095954
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117115250
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577

Frequently Asked Questions

What is the IUPAC name of CID 178095806?
The IUPAC name of CID 178095806 (CID 178095806) is not available.
What is the SMILES notation for CID 178095806?
The canonical SMILES for CID 178095806 is [H]/N=C1\O[Al]c2c(OC)c(CC(N)C(=O)O)c(F)c(F)c21.
What is the InChIKey of CID 178095806?
The InChIKey is IAQUZHGRUXNSKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F2N2O4.Al/c1-19-7-3-5(10(15)16)9(13)8(12)4(7)2-6(14)11(17)18;/h6H,2,14H2,1H3,(H2,15,16)(H,17,18);/q;+1/p-1.
What are the key properties of CID 178095806?
CID 178095806 has a molecular weight of 299.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178095806 is sourced from PubChem (CID 178095806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).