3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine

C13H13N3O2 — CID 71608708

IUPAC3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine
SMILESCC1=CC(c2ccc([N+](=O)[O-])cc2)=NN=C(C)C1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(2)14-15-13(8-9)11-3-5-12(6-4-11)16(17)18/h3-6,8H,7H2,1-2H3
InChIKeyHXDMWBGSJVATBA-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.11
Rot. Bonds2

About 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine

3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine (PubChem CID 71608708) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine.

Molecular Properties

Compound Name3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine
PubChem CID71608708
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine
SMILESCC1=CC(c2ccc([N+](=O)[O-])cc2)=NN=C(C)C1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(2)14-15-13(8-9)11-3-5-12(6-4-11)16(17)18/h3-6,8H,7H2,1-2H3
InChIKeyHXDMWBGSJVATBA-UHFFFAOYSA-N
XLogP3.11
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
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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Related Compounds

4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
CID 135691333
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4-methylphenol;4-nitrophenol
CID 68529378
2-methyl-5-nitro-1H-indene
CID 160884843
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
4-methyl-2-(4-nitrophenyl)-1H-pyrrole
CID 102097290
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine?
The IUPAC name of 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine (CID 71608708) is 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine.
What is the SMILES notation for 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine?
The canonical SMILES for 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine is CC1=CC(c2ccc([N+](=O)[O-])cc2)=NN=C(C)C1.
What is the InChIKey of 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine?
The InChIKey is HXDMWBGSJVATBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-7-10(2)14-15-13(8-9)11-3-5-12(6-4-11)16(17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine?
3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine has a molecular weight of 243.27 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-(4-nitrophenyl)-4H-diazepine is sourced from PubChem (CID 71608708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).