CID 91112579

C13H16BNO — CID 91112579

IUPAC—
SMILES[B]C(=O)N[C@H](C=Cc1ccccc1)CCC
InChIInChI=1S/C13H16BNO/c1-2-6-12(15-13(14)16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyHZUVMEDWPZPEMZ-LBPRGKRZSA-N
MW213.09 g/mol
LogP2.75
Rot. Bonds5

About CID 91112579

CID 91112579 (PubChem CID 91112579) has the molecular formula C13H16BNO and a molecular weight of 213.09 g/mol.

Molecular Properties

Compound NameCID 91112579
PubChem CID91112579
Molecular FormulaC13H16BNO
Molecular Weight213.09 g/mol
Exact Mass213.13
IUPAC Name—
SMILES[B]C(=O)N[C@H](C=Cc1ccccc1)CCC
InChIInChI=1S/C13H16BNO/c1-2-6-12(15-13(14)16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyHZUVMEDWPZPEMZ-LBPRGKRZSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102025901
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(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 91112579?
The IUPAC name of CID 91112579 (CID 91112579) is not available.
What is the SMILES notation for CID 91112579?
The canonical SMILES for CID 91112579 is [B]C(=O)N[C@H](C=Cc1ccccc1)CCC.
What is the InChIKey of CID 91112579?
The InChIKey is HZUVMEDWPZPEMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BNO/c1-2-6-12(15-13(14)16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of CID 91112579?
CID 91112579 has a molecular weight of 213.09 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91112579 is sourced from PubChem (CID 91112579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).