5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H12Cl2N2O3 — CID 11703054

IUPAC5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc2N1
InChIInChI=1S/C16H12Cl2N2O3/c17-10-7-9(8-11(18)15(10)22)16(23)20-6-5-14(21)19-12-3-1-2-4-13(12)20/h1-4,7-8,22H,5-6H2,(H,19,21)
InChIKeyWCJFOVALPGFNFJ-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.69
Rot. Bonds1

About 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 11703054) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID11703054
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc2N1
InChIInChI=1S/C16H12Cl2N2O3/c17-10-7-9(8-11(18)15(10)22)16(23)20-6-5-14(21)19-12-3-1-2-4-13(12)20/h1-4,7-8,22H,5-6H2,(H,19,21)
InChIKeyWCJFOVALPGFNFJ-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 11703054) is 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc2N1.
What is the InChIKey of 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WCJFOVALPGFNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-10-7-9(8-11(18)15(10)22)16(23)20-6-5-14(21)19-12-3-1-2-4-13(12)20/h1-4,7-8,22H,5-6H2,(H,19,21).
What are the key properties of 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 351.19 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11703054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).