7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine

C12H17N3O2 — CID 130246399

IUPAC7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCCN1CCc2cc([N+](=O)[O-])c(C)nc2CC1
InChIInChI=1S/C12H17N3O2/c1-3-14-6-4-10-8-12(15(16)17)9(2)13-11(10)5-7-14/h8H,3-7H2,1-2H3
InChIKeyJGILBRAXEOMXSG-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.72
Rot. Bonds2

About 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine

7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine (PubChem CID 130246399) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
PubChem CID130246399
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCCN1CCc2cc([N+](=O)[O-])c(C)nc2CC1
InChIInChI=1S/C12H17N3O2/c1-3-14-6-4-10-8-12(15(16)17)9(2)13-11(10)5-7-14/h8H,3-7H2,1-2H3
InChIKeyJGILBRAXEOMXSG-UHFFFAOYSA-N
XLogP1.72
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.72
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

2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 130228970
4-ethoxy-N-(7-ethyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246316
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
2-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)propan-2-amine
CID 82452395
1-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-N-methylmethanamine
CID 82452375
N-[(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)methyl]propan-2-amine
CID 82452377
5-bromo-1-ethyl-7-nitro-2,3-dihydroindole
CID 10564019
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
CID 50879491
2,5-dimethyl-3-nitro-6-(triazol-2-yl)pyridine
CID 134610364
2-(bromomethyl)-3-fluoro-6-methyl-5-nitropyridine
CID 58370425

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The IUPAC name of 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine (CID 130246399) is 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine.
What is the SMILES notation for 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The canonical SMILES for 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine is CCN1CCc2cc([N+](=O)[O-])c(C)nc2CC1.
What is the InChIKey of 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The InChIKey is JGILBRAXEOMXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-14-6-4-10-8-12(15(16)17)9(2)13-11(10)5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine has a molecular weight of 235.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine is sourced from PubChem (CID 130246399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).