CID 140770870

C15H20BN2O6 — CID 140770870

IUPAC—
SMILESCC(C)(C)OC(=O)C[C@H](COc1cccc([N+](=O)[O-])c1)N[B]C=O
InChIInChI=1S/C15H20BN2O6/c1-15(2,3)24-14(20)7-11(17-16-10-19)9-23-13-6-4-5-12(8-13)18(21)22/h4-6,8,10-11,17H,7,9H2,1-3H3/t11-/m1/s1
InChIKeyWANFKWOUMLPJRG-LLVKDONJSA-N
MW335.15 g/mol
LogP1.47
Rot. Bonds9

About CID 140770870

CID 140770870 (PubChem CID 140770870) has the molecular formula C15H20BN2O6 and a molecular weight of 335.15 g/mol.

Molecular Properties

Compound NameCID 140770870
PubChem CID140770870
Molecular FormulaC15H20BN2O6
Molecular Weight335.15 g/mol
Exact Mass335.14
IUPAC Name—
SMILESCC(C)(C)OC(=O)C[C@H](COc1cccc([N+](=O)[O-])c1)N[B]C=O
InChIInChI=1S/C15H20BN2O6/c1-15(2,3)24-14(20)7-11(17-16-10-19)9-23-13-6-4-5-12(8-13)18(21)22/h4-6,8,10-11,17H,7,9H2,1-3H3/t11-/m1/s1
InChIKeyWANFKWOUMLPJRG-LLVKDONJSA-N
XLogP1.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 140770783
CID 140770783
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
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tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
tert-butyl N-[(2S)-1-(3-methylphenoxy)-3-[(3-nitrophenyl)methoxy]propan-2-yl]carbamate
CID 86609359
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
CID 167316170
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257

Frequently Asked Questions

What is the IUPAC name of CID 140770870?
The IUPAC name of CID 140770870 (CID 140770870) is not available.
What is the SMILES notation for CID 140770870?
The canonical SMILES for CID 140770870 is CC(C)(C)OC(=O)C[C@H](COc1cccc([N+](=O)[O-])c1)N[B]C=O.
What is the InChIKey of CID 140770870?
The InChIKey is WANFKWOUMLPJRG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20BN2O6/c1-15(2,3)24-14(20)7-11(17-16-10-19)9-23-13-6-4-5-12(8-13)18(21)22/h4-6,8,10-11,17H,7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of CID 140770870?
CID 140770870 has a molecular weight of 335.15 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140770870 is sourced from PubChem (CID 140770870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).