CID 174080943

C12H13B2NO4 — CID 174080943

IUPAC—
SMILES[B]C1(O)Oc2ccc(C(=O)C([B])(C)N(C)C)cc2O1
InChIInChI=1S/C12H13B2NO4/c1-11(13,15(2)3)10(16)7-4-5-8-9(6-7)19-12(14,17)18-8/h4-6,17H,1-3H3
InChIKeyYBANDXWLYDSOQM-UHFFFAOYSA-N
MW256.86 g/mol
LogP-0.14
Rot. Bonds3

About CID 174080943

CID 174080943 (PubChem CID 174080943) has the molecular formula C12H13B2NO4 and a molecular weight of 256.86 g/mol.

Molecular Properties

Compound NameCID 174080943
PubChem CID174080943
Molecular FormulaC12H13B2NO4
Molecular Weight256.86 g/mol
Exact Mass257.10
IUPAC Name—
SMILES[B]C1(O)Oc2ccc(C(=O)C([B])(C)N(C)C)cc2O1
InChIInChI=1S/C12H13B2NO4/c1-11(13,15(2)3)10(16)7-4-5-8-9(6-7)19-12(14,17)18-8/h4-6,17H,1-3H3
InChIKeyYBANDXWLYDSOQM-UHFFFAOYSA-N
XLogP-0.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.86
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
CID 174080892
CID 174080892
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
CID 174080886
CID 174080886
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
CID 174080903
CID 174080903
CID 174080915
CID 174080915
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141

Frequently Asked Questions

What is the IUPAC name of CID 174080943?
The IUPAC name of CID 174080943 (CID 174080943) is not available.
What is the SMILES notation for CID 174080943?
The canonical SMILES for CID 174080943 is [B]C1(O)Oc2ccc(C(=O)C([B])(C)N(C)C)cc2O1.
What is the InChIKey of CID 174080943?
The InChIKey is YBANDXWLYDSOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B2NO4/c1-11(13,15(2)3)10(16)7-4-5-8-9(6-7)19-12(14,17)18-8/h4-6,17H,1-3H3.
What are the key properties of CID 174080943?
CID 174080943 has a molecular weight of 256.86 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080943 is sourced from PubChem (CID 174080943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).