CID 166446149

C9H13ClNO — CID 166446149

IUPAC—
SMILES[O]N1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](Cl)[C@@H]1C3
InChIInChI=1S/C9H13ClNO/c10-9-6-1-5-2-7(4-6)11(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m1/s1
InChIKeyJFCOMKGDYKQSEA-DMAGGPPCSA-N
MW186.66 g/mol
LogP1.81
Rot. Bonds

About CID 166446149

CID 166446149 (PubChem CID 166446149) has the molecular formula C9H13ClNO and a molecular weight of 186.66 g/mol.

Molecular Properties

Compound NameCID 166446149
PubChem CID166446149
Molecular FormulaC9H13ClNO
Molecular Weight186.66 g/mol
Exact Mass186.07
IUPAC Name—
SMILES[O]N1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](Cl)[C@@H]1C3
InChIInChI=1S/C9H13ClNO/c10-9-6-1-5-2-7(4-6)11(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m1/s1
InChIKeyJFCOMKGDYKQSEA-DMAGGPPCSA-N
XLogP1.81
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166446149?
The IUPAC name of CID 166446149 (CID 166446149) is not available.
What is the SMILES notation for CID 166446149?
The canonical SMILES for CID 166446149 is [O]N1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](Cl)[C@@H]1C3.
What is the InChIKey of CID 166446149?
The InChIKey is JFCOMKGDYKQSEA-DMAGGPPCSA-N. The full InChI is InChI=1S/C9H13ClNO/c10-9-6-1-5-2-7(4-6)11(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m1/s1.
What are the key properties of CID 166446149?
CID 166446149 has a molecular weight of 186.66 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166446149 is sourced from PubChem (CID 166446149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).