CID 174064800

C12H7B10NO2 — CID 174064800

IUPAC—
SMILES[B]C([B])([B])NC([B])(C([B])([B])C)C([B])([B])c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C12H7B10NO2/c1-8(13,14)10(17,23-11(18,19)20)9(15,16)5-2-3-6-7(4-5)25-12(21,22)24-6/h2-4,23H,1H3
InChIKeyOYGKRTKYWRIROQ-UHFFFAOYSA-N
MW305.31 g/mol
LogP-3.06
Rot. Bonds5

About CID 174064800

CID 174064800 (PubChem CID 174064800) has the molecular formula C12H7B10NO2 and a molecular weight of 305.31 g/mol.

Molecular Properties

Compound NameCID 174064800
PubChem CID174064800
Molecular FormulaC12H7B10NO2
Molecular Weight305.31 g/mol
Exact Mass307.14
IUPAC Name—
SMILES[B]C([B])([B])NC([B])(C([B])([B])C)C([B])([B])c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C12H7B10NO2/c1-8(13,14)10(17,23-11(18,19)20)9(15,16)5-2-3-6-7(4-5)25-12(21,22)24-6/h2-4,23H,1H3
InChIKeyOYGKRTKYWRIROQ-UHFFFAOYSA-N
XLogP-3.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174064795
CID 174064795
CID 174064819
CID 174064819
1-(2,2-dihydroxy-1,3-benzodioxol-5-yl)-2-(trihydroxymethylamino)propane-1,1,2-triol
CID 170710318
methyl N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 2303951
methyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 5023924
2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropan-2-ol
CID 117373853
(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 3963953
CID 174080915
CID 174080915
N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042540
CID 174080943
CID 174080943
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927

Frequently Asked Questions

What is the IUPAC name of CID 174064800?
The IUPAC name of CID 174064800 (CID 174064800) is not available.
What is the SMILES notation for CID 174064800?
The canonical SMILES for CID 174064800 is [B]C([B])([B])NC([B])(C([B])([B])C)C([B])([B])c1ccc2c(c1)OC([B])([B])O2.
What is the InChIKey of CID 174064800?
The InChIKey is OYGKRTKYWRIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7B10NO2/c1-8(13,14)10(17,23-11(18,19)20)9(15,16)5-2-3-6-7(4-5)25-12(21,22)24-6/h2-4,23H,1H3.
What are the key properties of CID 174064800?
CID 174064800 has a molecular weight of 305.31 g/mol, XLogP of -3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064800 is sourced from PubChem (CID 174064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).