4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile

C15H6Cl2N2O2 — CID 87833089

IUPAC4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile
SMILESCc1c(Cl)c(Cl)c(C2=CC(=O)C=CC2=O)c(C#N)c1C#N
InChIInChI=1S/C15H6Cl2N2O2/c1-7-10(5-18)11(6-19)13(15(17)14(7)16)9-4-8(20)2-3-12(9)21/h2-4H,1H3
InChIKeyCNNYKKXZGHCXHA-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.14
Rot. Bonds1

About 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile

4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile (PubChem CID 87833089) has the molecular formula C15H6Cl2N2O2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile
PubChem CID87833089
Molecular FormulaC15H6Cl2N2O2
Molecular Weight317.13 g/mol
Exact Mass315.98
IUPAC Name4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile
SMILESCc1c(Cl)c(Cl)c(C2=CC(=O)C=CC2=O)c(C#N)c1C#N
InChIInChI=1S/C15H6Cl2N2O2/c1-7-10(5-18)11(6-19)13(15(17)14(7)16)9-4-8(20)2-3-12(9)21/h2-4H,1H3
InChIKeyCNNYKKXZGHCXHA-UHFFFAOYSA-N
XLogP3.14
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile (CID 87833089) is 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile is Cc1c(Cl)c(Cl)c(C2=CC(=O)C=CC2=O)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile?
The InChIKey is CNNYKKXZGHCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2N2O2/c1-7-10(5-18)11(6-19)13(15(17)14(7)16)9-4-8(20)2-3-12(9)21/h2-4H,1H3.
What are the key properties of 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile?
4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile has a molecular weight of 317.13 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 87833089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).