CID 101252613

C6H4ClO — CID 101252613

IUPAC—
SMILES[O]C1=C=CC=CC1Cl
InChIInChI=1S/C6H4ClO/c7-5-3-1-2-4-6(5)8/h1-3,5H
InChIKeySCTNBXXNCYSICX-UHFFFAOYSA-N
MW127.55 g/mol
LogP1.63
Rot. Bonds

About CID 101252613

CID 101252613 (PubChem CID 101252613) has the molecular formula C6H4ClO and a molecular weight of 127.55 g/mol.

Molecular Properties

Compound NameCID 101252613
PubChem CID101252613
Molecular FormulaC6H4ClO
Molecular Weight127.55 g/mol
Exact Mass127.00
IUPAC Name—
SMILES[O]C1=C=CC=CC1Cl
InChIInChI=1S/C6H4ClO/c7-5-3-1-2-4-6(5)8/h1-3,5H
InChIKeySCTNBXXNCYSICX-UHFFFAOYSA-N
XLogP1.63
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.55
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 101252613?
The IUPAC name of CID 101252613 (CID 101252613) is not available.
What is the SMILES notation for CID 101252613?
The canonical SMILES for CID 101252613 is [O]C1=C=CC=CC1Cl.
What is the InChIKey of CID 101252613?
The InChIKey is SCTNBXXNCYSICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClO/c7-5-3-1-2-4-6(5)8/h1-3,5H.
What are the key properties of CID 101252613?
CID 101252613 has a molecular weight of 127.55 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101252613 is sourced from PubChem (CID 101252613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).