7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C16H10F3N3O3 — CID 15024

IUPAC7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)12-4-2-1-3-10(12)15-11-7-9(22(24)25)5-6-13(11)21-14(23)8-20-15/h1-7H,8H2,(H,21,23)
InChIKeyYXJKYWVZADCRMD-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.40
Rot. Bonds2

About 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one

7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 15024) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID15024
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)12-4-2-1-3-10(12)15-11-7-9(22(24)25)5-6-13(11)21-14(23)8-20-15/h1-7H,8H2,(H,21,23)
InChIKeyYXJKYWVZADCRMD-UHFFFAOYSA-N
XLogP3.40
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.40
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 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 15024) is 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YXJKYWVZADCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)12-4-2-1-3-10(12)15-11-7-9(22(24)25)5-6-13(11)21-14(23)8-20-15/h1-7H,8H2,(H,21,23).
What are the key properties of 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 349.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).