5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H9ClFN3O3 — CID 23332704

IUPAC5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2Cl)=NC1F
InChIInChI=1S/C15H9ClFN3O3/c16-11-4-2-1-3-9(11)13-10-7-8(20(22)23)5-6-12(10)18-15(21)14(17)19-13/h1-7,14H,(H,18,21)
InChIKeyKCXRVDGFQFGETR-UHFFFAOYSA-N
MW333.71 g/mol
LogP3.33
Rot. Bonds2

About 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 23332704) has the molecular formula C15H9ClFN3O3 and a molecular weight of 333.71 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID23332704
Molecular FormulaC15H9ClFN3O3
Molecular Weight333.71 g/mol
Exact Mass333.03
IUPAC Name5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2Cl)=NC1F
InChIInChI=1S/C15H9ClFN3O3/c16-11-4-2-1-3-9(11)13-10-7-8(20(22)23)5-6-12(10)18-15(21)14(17)19-13/h1-7,14H,(H,18,21)
InChIKeyKCXRVDGFQFGETR-UHFFFAOYSA-N
XLogP3.33
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332698
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 23332704) is 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2Cl)=NC1F.
What is the InChIKey of 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KCXRVDGFQFGETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O3/c16-11-4-2-1-3-9(11)13-10-7-8(20(22)23)5-6-12(10)18-15(21)14(17)19-13/h1-7,14H,(H,18,21).
What are the key properties of 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 333.71 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).