2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine

C22H18N4O4 — CID 13223240

IUPAC2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
SMILESCC1(c2ccc([N+](=O)[O-])cc2)CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1
InChIInChI=1S/C22H18N4O4/c1-22(16-8-12-18(13-9-16)26(29)30)14-21(15-6-10-17(11-7-15)25(27)28)23-19-4-2-3-5-20(19)24-22/h2-13,24H,14H2,1H3
InChIKeyUAJBUDHMYDZEPG-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.35
Rot. Bonds4

About 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine

2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine (PubChem CID 13223240) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
PubChem CID13223240
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
SMILESCC1(c2ccc([N+](=O)[O-])cc2)CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1
InChIInChI=1S/C22H18N4O4/c1-22(16-8-12-18(13-9-16)26(29)30)14-21(15-6-10-17(11-7-15)25(27)28)23-19-4-2-3-5-20(19)24-22/h2-13,24H,14H2,1H3
InChIKeyUAJBUDHMYDZEPG-UHFFFAOYSA-N
XLogP5.35
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 3786626
2,4-Diphenyl-1H-1,5-benzodiazepine
CID 407897
N-(4-methylphenyl)-5-nitro-4-spiro[benzimidazole-2,1'-cyclohexane]amine
CID 2856523
4-(4-Chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 2879767
1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-2,4-bis(4-methylphenyl)-
CID 4548171
2-Methyl-2,4-bis(2-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
CID 49798373
2,2-Dimethyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine
CID 49851493
2,4-Dinitro-11-phenyl-5H-dibenzo[b,E][1,4]diazepine
CID 3123221
2,7,8-Trimethyl-2,4-diphenyl-1,3-dihydro-1,5-benzodiazepine
CID 12969375
2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2879881
2,8-Dimethyl-2,4-diphenyl-2,3-dihydro-1h-1,5-benzo-diazepine
CID 9996502
2,7-Dimethyl-2,4-diphenyl-2,3-dihydro-1h-1,5-benzodiazepine
CID 10019291

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine?
The IUPAC name of 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine (CID 13223240) is 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine.
What is the SMILES notation for 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine?
The canonical SMILES for 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine is CC1(c2ccc([N+](=O)[O-])cc2)CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1.
What is the InChIKey of 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine?
The InChIKey is UAJBUDHMYDZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-22(16-8-12-18(13-9-16)26(29)30)14-21(15-6-10-17(11-7-15)25(27)28)23-19-4-2-3-5-20(19)24-22/h2-13,24H,14H2,1H3.
What are the key properties of 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine?
2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine has a molecular weight of 402.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,4-bis(4-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine is sourced from PubChem (CID 13223240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).