7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine

C16H11ClFN3O2 — CID 54029321

IUPAC7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine
SMILESO=[N+]([O-])CC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H11ClFN3O2/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(20-15)9-21(22)23/h1-7H,8-9H2
InChIKeyLELIPNVLIDBHRM-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.68
Rot. Bonds3

About 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine

7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine (PubChem CID 54029321) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine
PubChem CID54029321
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC Name7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine
SMILESO=[N+]([O-])CC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H11ClFN3O2/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(20-15)9-21(22)23/h1-7H,8-9H2
InChIKeyLELIPNVLIDBHRM-UHFFFAOYSA-N
XLogP3.68
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Nitrosochlordiazepoxide
CID 40094
3H-1,4-Benzodiazepine, 7-chloro-5-phenyl-
CID 27855
4-Chloro-N-[(2-nitrophenyl)methylene]benzenamine
CID 794336
7-Chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine
CID 11255995
7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
Benzenamine, 2-fluoro-5-nitro-N-(3-chlorobenzylidene)-
CID 624225
[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy-trimethylsilane
CID 91743850
N-(3-chloro-4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 1278797
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 15499284
7-Chloro-1,3-dihydro-5-(2-fluorophenyl)-2-nitromethyl-ene-2H-1,4-benzodiazepine
CID 21788997
1-(5-chloro-2-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 125503895
7-Chloro-5-phenyl-3H-1,4-benzodiazepine 4-oxide
CID 519245

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine (CID 54029321) is 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine is O=[N+]([O-])CC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine?
The InChIKey is LELIPNVLIDBHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(20-15)9-21(22)23/h1-7H,8-9H2.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine?
7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine has a molecular weight of 331.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine is sourced from PubChem (CID 54029321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).