CID 20667532

C12H15BN2O4 — CID 20667532

IUPAC—
SMILES[B]/C(C)=N\OCc1ccccc1N(OC)C(=O)OC
InChIInChI=1S/C12H15BN2O4/c1-9(13)14-19-8-10-6-4-5-7-11(10)15(18-3)12(16)17-2/h4-7H,8H2,1-3H3/b14-9-
InChIKeyVRHXPWIWKJIRLG-ZROIWOOFSA-N
MW262.07 g/mol
LogP1.84
Rot. Bonds5

About CID 20667532

CID 20667532 (PubChem CID 20667532) has the molecular formula C12H15BN2O4 and a molecular weight of 262.07 g/mol.

Molecular Properties

Compound NameCID 20667532
PubChem CID20667532
Molecular FormulaC12H15BN2O4
Molecular Weight262.07 g/mol
Exact Mass262.11
IUPAC Name—
SMILES[B]/C(C)=N\OCc1ccccc1N(OC)C(=O)OC
InChIInChI=1S/C12H15BN2O4/c1-9(13)14-19-8-10-6-4-5-7-11(10)15(18-3)12(16)17-2/h4-7H,8H2,1-3H3/b14-9-
InChIKeyVRHXPWIWKJIRLG-ZROIWOOFSA-N
XLogP1.84
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
methyl N-[2-[[1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 141106557
methyl N-[2-[[(E)-1-(5-fluoro-1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 172964281
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
[2-[methoxy(methoxycarbonyl)amino]phenyl]methyl N-(1-phenylethylidene)ethanehydrazonate
CID 54302487
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966
methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
CID 20655882
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667648
methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514

Frequently Asked Questions

What is the IUPAC name of CID 20667532?
The IUPAC name of CID 20667532 (CID 20667532) is not available.
What is the SMILES notation for CID 20667532?
The canonical SMILES for CID 20667532 is [B]/C(C)=N\OCc1ccccc1N(OC)C(=O)OC.
What is the InChIKey of CID 20667532?
The InChIKey is VRHXPWIWKJIRLG-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H15BN2O4/c1-9(13)14-19-8-10-6-4-5-7-11(10)15(18-3)12(16)17-2/h4-7H,8H2,1-3H3/b14-9-.
What are the key properties of CID 20667532?
CID 20667532 has a molecular weight of 262.07 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20667532 is sourced from PubChem (CID 20667532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).