CID 170645729

C9H5BClNO — CID 170645729

IUPAC—
SMILES[B]C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H5BClNO/c10-9(13)7-4-12-8-3-5(11)1-2-6(7)8/h1-4,12H
InChIKeySIOWQRWCANFBRP-UHFFFAOYSA-N
MW189.41 g/mol
LogP2.13
Rot. Bonds1

About CID 170645729

CID 170645729 (PubChem CID 170645729) has the molecular formula C9H5BClNO and a molecular weight of 189.41 g/mol.

Molecular Properties

Compound NameCID 170645729
PubChem CID170645729
Molecular FormulaC9H5BClNO
Molecular Weight189.41 g/mol
Exact Mass189.02
IUPAC Name—
SMILES[B]C(=O)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C9H5BClNO/c10-9(13)7-4-12-8-3-5(11)1-2-6(7)8/h1-4,12H
InChIKeySIOWQRWCANFBRP-UHFFFAOYSA-N
XLogP2.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.41
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of CID 170645729?
The IUPAC name of CID 170645729 (CID 170645729) is not available.
What is the SMILES notation for CID 170645729?
The canonical SMILES for CID 170645729 is [B]C(=O)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of CID 170645729?
The InChIKey is SIOWQRWCANFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BClNO/c10-9(13)7-4-12-8-3-5(11)1-2-6(7)8/h1-4,12H.
What are the key properties of CID 170645729?
CID 170645729 has a molecular weight of 189.41 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170645729 is sourced from PubChem (CID 170645729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).