2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine

C9H6Cl2N2 — CID 172762295

IUPAC2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
SMILESClC1=CC(=C2C=CC=C2)N=C(Cl)N1
InChIInChI=1S/C9H6Cl2N2/c10-8-5-7(12-9(11)13-8)6-3-1-2-4-6/h1-5H,(H,12,13)
InChIKeyJYPRRSSBUPQGLH-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.64
Rot. Bonds

About 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine

2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine (PubChem CID 172762295) has the molecular formula C9H6Cl2N2 and a molecular weight of 213.07 g/mol. Its IUPAC name is 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine.

Molecular Properties

Compound Name2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
PubChem CID172762295
Molecular FormulaC9H6Cl2N2
Molecular Weight213.07 g/mol
Exact Mass211.99
IUPAC Name2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
SMILESClC1=CC(=C2C=CC=C2)N=C(Cl)N1
InChIInChI=1S/C9H6Cl2N2/c10-8-5-7(12-9(11)13-8)6-3-1-2-4-6/h1-5H,(H,12,13)
InChIKeyJYPRRSSBUPQGLH-UHFFFAOYSA-N
XLogP2.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
CID 158667281

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The IUPAC name of 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine (CID 172762295) is 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine.
What is the SMILES notation for 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The canonical SMILES for 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine is ClC1=CC(=C2C=CC=C2)N=C(Cl)N1.
What is the InChIKey of 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The InChIKey is JYPRRSSBUPQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2/c10-8-5-7(12-9(11)13-8)6-3-1-2-4-6/h1-5H,(H,12,13).
What are the key properties of 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine has a molecular weight of 213.07 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine is sourced from PubChem (CID 172762295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).