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

C13H11ClFN3O2 — CID 54396057

IUPAC5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine
SMILESCC1N=C(c2ccccc2F)C=C(Cl)N=C1C[N+](=O)[O-]
InChIInChI=1S/C13H11ClFN3O2/c1-8-12(7-18(19)20)17-13(14)6-11(16-8)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3
InChIKeyVKAJFUXLPYCHET-UHFFFAOYSA-N
MW295.70 g/mol
LogP2.81
Rot. Bonds3

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

5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine (PubChem CID 54396057) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine.

Molecular Properties

Compound Name5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine
PubChem CID54396057
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Name5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine
SMILESCC1N=C(c2ccccc2F)C=C(Cl)N=C1C[N+](=O)[O-]
InChIInChI=1S/C13H11ClFN3O2/c1-8-12(7-18(19)20)17-13(14)6-11(16-8)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3
InChIKeyVKAJFUXLPYCHET-UHFFFAOYSA-N
XLogP2.81
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine?
The IUPAC name of 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine (CID 54396057) is 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine.
What is the SMILES notation for 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine?
The canonical SMILES for 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine is CC1N=C(c2ccccc2F)C=C(Cl)N=C1C[N+](=O)[O-].
What is the InChIKey of 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine?
The InChIKey is VKAJFUXLPYCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-8-12(7-18(19)20)17-13(14)6-11(16-8)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3.
What are the key properties of 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine?
5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine has a molecular weight of 295.70 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine is sourced from PubChem (CID 54396057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).