4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C9H11ClN2 — CID 63350898

IUPAC4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1ncnc2c1CCCCC2
InChIInChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2
InChIKeyNGAFCKBFBZWLMN-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.40
Rot. Bonds

About 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63350898) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63350898
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1ncnc2c1CCCCC2
InChIInChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2
InChIKeyNGAFCKBFBZWLMN-UHFFFAOYSA-N
XLogP2.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63350898) is 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1ncnc2c1CCCCC2.
What is the InChIKey of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is NGAFCKBFBZWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2.
What are the key properties of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 182.65 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).