(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H10Cl2O — CID 174997196

IUPAC(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Cl)C=CC=CC1Cl
InChIInChI=1S/C13H10Cl2O/c14-11-8-4-5-9-13(11,15)12(16)10-6-2-1-3-7-10/h1-9,11H
InChIKeyKNKPAXIBILWOBG-UHFFFAOYSA-N
MW253.13 g/mol
LogP3.58
Rot. Bonds2

About (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone

(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 174997196) has the molecular formula C13H10Cl2O and a molecular weight of 253.13 g/mol. Its IUPAC name is (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID174997196
Molecular FormulaC13H10Cl2O
Molecular Weight253.13 g/mol
Exact Mass252.01
IUPAC Name(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Cl)C=CC=CC1Cl
InChIInChI=1S/C13H10Cl2O/c14-11-8-4-5-9-13(11,15)12(16)10-6-2-1-3-7-10/h1-9,11H
InChIKeyKNKPAXIBILWOBG-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 53.58
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 (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 174997196) is (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(Cl)C=CC=CC1Cl.
What is the InChIKey of (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is KNKPAXIBILWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O/c14-11-8-4-5-9-13(11,15)12(16)10-6-2-1-3-7-10/h1-9,11H.
What are the key properties of (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 253.13 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174997196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).