CID 174080917

C11H10B3NO4 — CID 174080917

IUPAC—
SMILES[B]C1Oc2ccc(C(=O)[C@@H](C)NC([B])([B])O)cc2O1
InChIInChI=1S/C11H10B3NO4/c1-5(15-11(13,14)17)9(16)6-2-3-7-8(4-6)19-10(12)18-7/h2-5,10,15,17H,1H3/t5-,10?/m1/s1
InChIKeyHNHKBCKGUQLQAP-UYBGKAFVSA-N
MW252.64 g/mol
LogP-0.99
Rot. Bonds4

About CID 174080917

CID 174080917 (PubChem CID 174080917) has the molecular formula C11H10B3NO4 and a molecular weight of 252.64 g/mol.

Molecular Properties

Compound NameCID 174080917
PubChem CID174080917
Molecular FormulaC11H10B3NO4
Molecular Weight252.64 g/mol
Exact Mass253.09
IUPAC Name—
SMILES[B]C1Oc2ccc(C(=O)[C@@H](C)NC([B])([B])O)cc2O1
InChIInChI=1S/C11H10B3NO4/c1-5(15-11(13,14)17)9(16)6-2-3-7-8(4-6)19-10(12)18-7/h2-5,10,15,17H,1H3/t5-,10?/m1/s1
InChIKeyHNHKBCKGUQLQAP-UYBGKAFVSA-N
XLogP-0.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.64
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 174080920
CID 174080920
CID 174080959
CID 174080959
CID 174080886
CID 174080886
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82100616
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
CID 174080892
CID 174080892
CID 174080915
CID 174080915
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
CID 174080879
CID 174080879
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781

Frequently Asked Questions

What is the IUPAC name of CID 174080917?
The IUPAC name of CID 174080917 (CID 174080917) is not available.
What is the SMILES notation for CID 174080917?
The canonical SMILES for CID 174080917 is [B]C1Oc2ccc(C(=O)[C@@H](C)NC([B])([B])O)cc2O1.
What is the InChIKey of CID 174080917?
The InChIKey is HNHKBCKGUQLQAP-UYBGKAFVSA-N. The full InChI is InChI=1S/C11H10B3NO4/c1-5(15-11(13,14)17)9(16)6-2-3-7-8(4-6)19-10(12)18-7/h2-5,10,15,17H,1H3/t5-,10?/m1/s1.
What are the key properties of CID 174080917?
CID 174080917 has a molecular weight of 252.64 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080917 is sourced from PubChem (CID 174080917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).