3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

C17H18N2O2S — CID 23462870

IUPAC3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c2CC1
InChIInChI=1S/C17H18N2O2S/c1-18-11-9-14-15(10-12-18)17(8-7-16(14)19(20)21)22-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
InChIKeyMJOASOKHFUWOOE-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.78
Rot. Bonds3

About 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 23462870) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID23462870
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c2CC1
InChIInChI=1S/C17H18N2O2S/c1-18-11-9-14-15(10-12-18)17(8-7-16(14)19(20)21)22-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
InChIKeyMJOASOKHFUWOOE-UHFFFAOYSA-N
XLogP3.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.78
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

8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one
CID 122639139
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 118465164
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine (CID 23462870) is 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2c(Sc3ccccc3)ccc([N+](=O)[O-])c2CC1.
What is the InChIKey of 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MJOASOKHFUWOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-11-9-14-15(10-12-18)17(8-7-16(14)19(20)21)22-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3.
What are the key properties of 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 314.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 23462870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).