CID 171736802

C11H5BClNO — CID 171736802

IUPAC—
SMILES[B]c1cc(Cl)cc2oc3ncccc3c12
InChIInChI=1S/C11H5BClNO/c12-8-4-6(13)5-9-10(8)7-2-1-3-14-11(7)15-9/h1-5H
InChIKeyBTSAIGCUGREJKS-UHFFFAOYSA-N
MW213.43 g/mol
LogP2.43
Rot. Bonds

About CID 171736802

CID 171736802 (PubChem CID 171736802) has the molecular formula C11H5BClNO and a molecular weight of 213.43 g/mol.

Molecular Properties

Compound NameCID 171736802
PubChem CID171736802
Molecular FormulaC11H5BClNO
Molecular Weight213.43 g/mol
Exact Mass213.02
IUPAC Name—
SMILES[B]c1cc(Cl)cc2oc3ncccc3c12
InChIInChI=1S/C11H5BClNO/c12-8-4-6(13)5-9-10(8)7-2-1-3-14-11(7)15-9/h1-5H
InChIKeyBTSAIGCUGREJKS-UHFFFAOYSA-N
XLogP2.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171736802?
The IUPAC name of CID 171736802 (CID 171736802) is not available.
What is the SMILES notation for CID 171736802?
The canonical SMILES for CID 171736802 is [B]c1cc(Cl)cc2oc3ncccc3c12.
What is the InChIKey of CID 171736802?
The InChIKey is BTSAIGCUGREJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BClNO/c12-8-4-6(13)5-9-10(8)7-2-1-3-14-11(7)15-9/h1-5H.
What are the key properties of CID 171736802?
CID 171736802 has a molecular weight of 213.43 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171736802 is sourced from PubChem (CID 171736802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).