2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one

C16H16N4O3 — CID 10686540

IUPAC2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one
SMILESCN1NC(C)(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2C1=O
InChIInChI=1S/C16H16N4O3/c1-16(11-7-9-12(10-8-11)20(22)23)17-14-6-4-3-5-13(14)15(21)19(2)18-16/h3-10,17-18H,1-2H3
InChIKeyDXIDQNKVGFMOAB-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.47
Rot. Bonds2

About 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one

2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one (PubChem CID 10686540) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one.

Molecular Properties

Compound Name2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one
PubChem CID10686540
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one
SMILESCN1NC(C)(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2C1=O
InChIInChI=1S/C16H16N4O3/c1-16(11-7-9-12(10-8-11)20(22)23)17-14-6-4-3-5-13(14)15(21)19(2)18-16/h3-10,17-18H,1-2H3
InChIKeyDXIDQNKVGFMOAB-UHFFFAOYSA-N
XLogP2.47
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one?
The IUPAC name of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one (CID 10686540) is 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one.
What is the SMILES notation for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one?
The canonical SMILES for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one is CN1NC(C)(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2C1=O.
What is the InChIKey of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one?
The InChIKey is DXIDQNKVGFMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-16(11-7-9-12(10-8-11)20(22)23)17-14-6-4-3-5-13(14)15(21)19(2)18-16/h3-10,17-18H,1-2H3.
What are the key properties of 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one?
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one has a molecular weight of 312.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-(4-nitrophenyl)-1,3-dihydro-1,3,4-benzotriazepin-5-one is sourced from PubChem (CID 10686540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).