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

C15H10FN3O3 — CID 520217

IUPAC5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
InChIKeyKNGIGRDYBQPXKQ-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.52
Rot. Bonds2

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

5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 520217) has the molecular formula C15H10FN3O3 and a molecular weight of 299.26 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID520217
Molecular FormulaC15H10FN3O3
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
InChIKeyKNGIGRDYBQPXKQ-UHFFFAOYSA-N
XLogP2.52
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 520217) is 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KNGIGRDYBQPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20).
What are the key properties of 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 299.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 520217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).