CID 156800719

C15H14BNO2 — CID 156800719

IUPAC—
SMILES[B]c1cccc(N(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H14BNO2/c1-17(14-9-5-8-13(16)10-14)15(18)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyXYHBQCZDDSCLQJ-UHFFFAOYSA-N
MW251.09 g/mol
LogP2.25
Rot. Bonds3

About CID 156800719

CID 156800719 (PubChem CID 156800719) has the molecular formula C15H14BNO2 and a molecular weight of 251.09 g/mol.

Molecular Properties

Compound NameCID 156800719
PubChem CID156800719
Molecular FormulaC15H14BNO2
Molecular Weight251.09 g/mol
Exact Mass251.11
IUPAC Name—
SMILES[B]c1cccc(N(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H14BNO2/c1-17(14-9-5-8-13(16)10-14)15(18)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyXYHBQCZDDSCLQJ-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
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benzyl N-[3-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-N-methylcarbamate
CID 22618157
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-(2-methylquinolin-6-yl)carbamate
CID 71379552
(4-methylphenyl)methyl N-(3-carbamoylphenyl)-N-methylcarbamate
CID 70033297
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N-[3-(aminomethyl)-5-propan-2-ylphenyl]-N-methylcarbamate
CID 59570072
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
CID 68671106
benzyl N-amino-N-(3-methoxyphenyl)carbamate
CID 70405892
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of CID 156800719?
The IUPAC name of CID 156800719 (CID 156800719) is not available.
What is the SMILES notation for CID 156800719?
The canonical SMILES for CID 156800719 is [B]c1cccc(N(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of CID 156800719?
The InChIKey is XYHBQCZDDSCLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO2/c1-17(14-9-5-8-13(16)10-14)15(18)19-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of CID 156800719?
CID 156800719 has a molecular weight of 251.09 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156800719 is sourced from PubChem (CID 156800719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).