7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one

C16H12Cl2N2O2 — CID 166935015

IUPAC7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2CCl)=NC1O
InChIInChI=1S/C16H12Cl2N2O2/c17-8-9-3-1-2-4-11(9)14-12-7-10(18)5-6-13(12)19-15(21)16(22)20-14/h1-7,16,22H,8H2,(H,19,21)
InChIKeyBYLDSXTVISXRGT-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.19
Rot. Bonds2

About 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 166935015) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID166935015
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2CCl)=NC1O
InChIInChI=1S/C16H12Cl2N2O2/c17-8-9-3-1-2-4-11(9)14-12-7-10(18)5-6-13(12)19-15(21)16(22)20-14/h1-7,16,22H,8H2,(H,19,21)
InChIKeyBYLDSXTVISXRGT-UHFFFAOYSA-N
XLogP3.19
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Nordiazepam
CID 2997
Oxazepam
CID 4616
Lorazepam
CID 3958
Lormetazepam
CID 13314
Desalkylflurazepam
CID 4540
Temazepam
CID 5391
Delorazepam
CID 17925
Cinolazepam
CID 3033621
Doxefazepam
CID 38668
(+-)-Oxazepam acetate
CID 102697
Lorazepam acetate
CID 17836
Ro 07-2750
CID 30401

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 166935015) is 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2CCl)=NC1O.
What is the InChIKey of 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BYLDSXTVISXRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c17-8-9-3-1-2-4-11(9)14-12-7-10(18)5-6-13(12)19-15(21)16(22)20-14/h1-7,16,22H,8H2,(H,19,21).
What are the key properties of 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 335.19 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166935015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).