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

C9H7ClN2 — CID 158667281

IUPAC2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
SMILESClC1=NC=CC(=C2C=CC=C2)N1
InChIInChI=1S/C9H7ClN2/c10-9-11-6-5-8(12-9)7-3-1-2-4-7/h1-6H,(H,11,12)
InChIKeyMRLLHYYGXIQGNQ-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.08
Rot. Bonds

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

2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine (PubChem CID 158667281) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine.

Molecular Properties

Compound Name2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
PubChem CID158667281
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
SMILESClC1=NC=CC(=C2C=CC=C2)N1
InChIInChI=1S/C9H7ClN2/c10-9-11-6-5-8(12-9)7-3-1-2-4-7/h1-6H,(H,11,12)
InChIKeyMRLLHYYGXIQGNQ-UHFFFAOYSA-N
XLogP2.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.08
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-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 123733809
N'-methyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]carbamimidoyl chloride
CID 144251355
(1E,3Z)-2-(2-chloro-1,4-dihydropyrimidin-6-yl)hexa-1,3-dien-1-amine
CID 156290688
6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
CID 160978630
2,6-dichloro-4-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine
CID 172762295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The IUPAC name of 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine (CID 158667281) is 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine.
What is the SMILES notation for 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The canonical SMILES for 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine is ClC1=NC=CC(=C2C=CC=C2)N1.
What is the InChIKey of 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
The InChIKey is MRLLHYYGXIQGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-11-6-5-8(12-9)7-3-1-2-4-7/h1-6H,(H,11,12).
What are the key properties of 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine?
2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine has a molecular weight of 178.62 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-cyclopenta-2,4-dien-1-ylidene-1H-pyrimidine is sourced from PubChem (CID 158667281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).