N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate

C17H16Cl2N4O2 — CID 134106760

IUPACN'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
SMILESCC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O
InChIInChI=1S/C17H14Cl2N4O.H2O/c1-10(24)22-23-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)21-16;/h2-8H,9H2,1H3,(H,21,23)(H,22,24);1H2
InChIKeyRINPTAVIIOFFGJ-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.69
Rot. Bonds1

About N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate

N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate (PubChem CID 134106760) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate.

Molecular Properties

Compound NameN'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
PubChem CID134106760
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC NameN'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
SMILESCC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O
InChIInChI=1S/C17H14Cl2N4O.H2O/c1-10(24)22-23-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)21-16;/h2-8H,9H2,1H3,(H,21,23)(H,22,24);1H2
InChIKeyRINPTAVIIOFFGJ-UHFFFAOYSA-N
XLogP2.69
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine
CID 624374
N'-(7-chloro-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-yl)acetohydrazide
CID 57397519
AC1Lcfw0
CID 628631
Acetic acid, 2-(7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)hydrazide
CID 3068958
N-(7-Chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)ethanehydrazonic acid
CID 3068960
N-(7-Chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,2-dimethylpropanehydrazonic acid
CID 3068963
7-Chloro-2-hydrazinyl-5-phenyl-3H-1,4-benzodiazepine
CID 12390874
1,1-Dimethoxyacetone (7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl)hydrazone
CID 9555358
7-chloro-2-hydrazino-5-(o-fluorophenyl)-3H-1,4-benzodiazepine
CID 12390887
7-chloro-2-hydrazino-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepine
CID 20291823
7-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepine-2-carbohydrazide
CID 20369399
5-(2-chlorophenyl)-7-fluoro-3H-1,4-benzodiazepine-2-carbohydrazide
CID 20369405

Frequently Asked Questions

What is the IUPAC name of N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate?
The IUPAC name of N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate (CID 134106760) is N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate.
What is the SMILES notation for N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate?
The canonical SMILES for N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate is CC(=O)NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.O.
What is the InChIKey of N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate?
The InChIKey is RINPTAVIIOFFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O.H2O/c1-10(24)22-23-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)21-16;/h2-8H,9H2,1H3,(H,21,23)(H,22,24);1H2.
What are the key properties of N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate?
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate has a molecular weight of 379.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate is sourced from PubChem (CID 134106760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).