3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine

C12H16N2O2 — CID 57437918

IUPAC3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(C)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H16N2O2/c1-9-8-13(2)6-5-10-7-11(14(15)16)3-4-12(9)10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPZEUZUGCVVIBFH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds1

About 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine

3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 57437918) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID57437918
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(C)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H16N2O2/c1-9-8-13(2)6-5-10-7-11(14(15)16)3-4-12(9)10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyPZEUZUGCVVIBFH-UHFFFAOYSA-N
XLogP2.19
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 58536848
2-(1-methylpiperidin-4-yl)-6-nitro-3,4-dihydro-1H-isoquinoline
CID 175949801
(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
CID 54086250
2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 13457926
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
3-chloro-1-methyl-6-nitro-2,3-dihydroindole
CID 21191342
(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 170552680
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine (CID 57437918) is 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine is CC1CN(C)CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PZEUZUGCVVIBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-8-13(2)6-5-10-7-11(14(15)16)3-4-12(9)10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine?
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 220.27 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 57437918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).