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BMDBPEIALUJFBW-UHFFFAOYSA-N

C12H10Cl2N2O — CID 69074362

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-chloro-6-(4-chloroanilino)-3-pyridinyl]methanol
SMILESOCc1cnc(Nc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2O/c13-9-1-3-10(4-2-9)16-12-11(14)5-8(7-17)6-15-12/h1-6,17H,7H2,(H,15,16)
InChIKeyBMDBPEIALUJFBW-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.62
Rot. Bonds3

About BMDBPEIALUJFBW-UHFFFAOYSA-N

BMDBPEIALUJFBW-UHFFFAOYSA-N (PubChem CID 69074362) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is [5-chloro-6-(4-chloroanilino)-3-pyridinyl]methanol.

Molecular Properties

Compound NameBMDBPEIALUJFBW-UHFFFAOYSA-N
PubChem CID69074362
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name[5-chloro-6-(4-chloroanilino)-3-pyridinyl]methanol
SMILESOCc1cnc(Nc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2O/c13-9-1-3-10(4-2-9)16-12-11(14)5-8(7-17)6-15-12/h1-6,17H,7H2,(H,15,16)
InChIKeyBMDBPEIALUJFBW-UHFFFAOYSA-N
XLogP3.62
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of BMDBPEIALUJFBW-UHFFFAOYSA-N?
The IUPAC name of BMDBPEIALUJFBW-UHFFFAOYSA-N (CID 69074362) is [5-chloro-6-(4-chloroanilino)-3-pyridinyl]methanol.
What is the SMILES notation for BMDBPEIALUJFBW-UHFFFAOYSA-N?
The canonical SMILES for BMDBPEIALUJFBW-UHFFFAOYSA-N is OCc1cnc(Nc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of BMDBPEIALUJFBW-UHFFFAOYSA-N?
The InChIKey is BMDBPEIALUJFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c13-9-1-3-10(4-2-9)16-12-11(14)5-8(7-17)6-15-12/h1-6,17H,7H2,(H,15,16).
What are the key properties of BMDBPEIALUJFBW-UHFFFAOYSA-N?
BMDBPEIALUJFBW-UHFFFAOYSA-N has a molecular weight of 269.13 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for BMDBPEIALUJFBW-UHFFFAOYSA-N is sourced from PubChem (CID 69074362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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