CID 171535763

C11H18BNO2 — CID 171535763

IUPAC—
SMILESCC.[B]c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C9H12BNO2.C2H6/c1-4-13-9(12)8-5(2)7(10)6(3)11-8;1-2/h11H,4H2,1-3H3;1-2H3
InChIKeyBUJDARDDMBYLRU-UHFFFAOYSA-N
MW207.08 g/mol
LogP1.63
Rot. Bonds2

About CID 171535763

CID 171535763 (PubChem CID 171535763) has the molecular formula C11H18BNO2 and a molecular weight of 207.08 g/mol.

Molecular Properties

Compound NameCID 171535763
PubChem CID171535763
Molecular FormulaC11H18BNO2
Molecular Weight207.08 g/mol
Exact Mass207.14
IUPAC Name—
SMILESCC.[B]c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C9H12BNO2.C2H6/c1-4-13-9(12)8-5(2)7(10)6(3)11-8;1-2/h11H,4H2,1-3H3;1-2H3
InChIKeyBUJDARDDMBYLRU-UHFFFAOYSA-N
XLogP1.63
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.08
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
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CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 171535763?
The IUPAC name of CID 171535763 (CID 171535763) is not available.
What is the SMILES notation for CID 171535763?
The canonical SMILES for CID 171535763 is CC.[B]c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of CID 171535763?
The InChIKey is BUJDARDDMBYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2.C2H6/c1-4-13-9(12)8-5(2)7(10)6(3)11-8;1-2/h11H,4H2,1-3H3;1-2H3.
What are the key properties of CID 171535763?
CID 171535763 has a molecular weight of 207.08 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171535763 is sourced from PubChem (CID 171535763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).