CID 140770783

C16H22BN2O6 — CID 140770783

IUPAC—
SMILESCc1cc([N+](=O)[O-])ccc1OC[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C16H22BN2O6/c1-11-7-13(19(22)23)5-6-14(11)24-9-12(18-17-10-20)8-15(21)25-16(2,3)4/h5-7,10,12,18H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyOZVKPASVPDBGKO-GFCCVEGCSA-N
MW349.17 g/mol
LogP1.78
Rot. Bonds9

About CID 140770783

CID 140770783 (PubChem CID 140770783) has the molecular formula C16H22BN2O6 and a molecular weight of 349.17 g/mol.

Molecular Properties

Compound NameCID 140770783
PubChem CID140770783
Molecular FormulaC16H22BN2O6
Molecular Weight349.17 g/mol
Exact Mass349.16
IUPAC Name—
SMILESCc1cc([N+](=O)[O-])ccc1OC[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C16H22BN2O6/c1-11-7-13(19(22)23)5-6-14(11)24-9-12(18-17-10-20)8-15(21)25-16(2,3)4/h5-7,10,12,18H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyOZVKPASVPDBGKO-GFCCVEGCSA-N
XLogP1.78
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.78
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 140770870
CID 140770870
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
N-(2-cyano-3-methylbutan-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 75389379
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895

Frequently Asked Questions

What is the IUPAC name of CID 140770783?
The IUPAC name of CID 140770783 (CID 140770783) is not available.
What is the SMILES notation for CID 140770783?
The canonical SMILES for CID 140770783 is Cc1cc([N+](=O)[O-])ccc1OC[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.
What is the InChIKey of CID 140770783?
The InChIKey is OZVKPASVPDBGKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22BN2O6/c1-11-7-13(19(22)23)5-6-14(11)24-9-12(18-17-10-20)8-15(21)25-16(2,3)4/h5-7,10,12,18H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of CID 140770783?
CID 140770783 has a molecular weight of 349.17 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140770783 is sourced from PubChem (CID 140770783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).