4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine

C12H9ClN2O — CID 15128792

IUPAC4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
SMILESClc1ncnc2c1CCOc1ccccc1-2
InChIInChI=1S/C12H9ClN2O/c13-12-9-5-6-16-10-4-2-1-3-8(10)11(9)14-7-15-12/h1-4,7H,5-6H2
InChIKeyAURLZSYULAMNHD-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.73
Rot. Bonds

About 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine

4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine (PubChem CID 15128792) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
PubChem CID15128792
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
SMILESClc1ncnc2c1CCOc1ccccc1-2
InChIInChI=1S/C12H9ClN2O/c13-12-9-5-6-16-10-4-2-1-3-8(10)11(9)14-7-15-12/h1-4,7H,5-6H2
InChIKeyAURLZSYULAMNHD-UHFFFAOYSA-N
XLogP2.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine (CID 15128792) is 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine is Clc1ncnc2c1CCOc1ccccc1-2.
What is the InChIKey of 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
The InChIKey is AURLZSYULAMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-12-9-5-6-16-10-4-2-1-3-8(10)11(9)14-7-15-12/h1-4,7H,5-6H2.
What are the key properties of 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine?
4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine has a molecular weight of 232.67 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine is sourced from PubChem (CID 15128792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).