2-methoxy-5-methyl-3-nitro-4H-azepine

C8H10N2O3 — CID 145081748

IUPAC2-methoxy-5-methyl-3-nitro-4H-azepine
SMILESCOC1=C([N+](=O)[O-])CC(C)=CC=N1
InChIInChI=1S/C8H10N2O3/c1-6-3-4-9-8(13-2)7(5-6)10(11)12/h3-4H,5H2,1-2H3
InChIKeyJQGZYDRCUGXGRU-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.50
Rot. Bonds2

About 2-methoxy-5-methyl-3-nitro-4H-azepine

2-methoxy-5-methyl-3-nitro-4H-azepine (PubChem CID 145081748) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-nitro-4H-azepine.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-nitro-4H-azepine
PubChem CID145081748
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-methoxy-5-methyl-3-nitro-4H-azepine
SMILESCOC1=C([N+](=O)[O-])CC(C)=CC=N1
InChIInChI=1S/C8H10N2O3/c1-6-3-4-9-8(13-2)7(5-6)10(11)12/h3-4H,5H2,1-2H3
InChIKeyJQGZYDRCUGXGRU-UHFFFAOYSA-N
XLogP1.50
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.50
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-5-nitrocyclohex-4-ene-1,3-dione
CID 144511320
methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
CID 158468710
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
2,3-dimethoxy-5,6-dimethyl-7-nitroquinoxaline
CID 10890702
4-methoxy-2,5-dimethyl-3-nitropyridine
CID 131848990
2-methoxy-4,5-dimethyl-3-nitropyridine
CID 118881791
1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
CID 14668878
N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
CID 59350882
3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
CID 14316942
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
2-(4-methoxyphenyl)-4-methyl-5-nitro-1H-imidazole
CID 135671327

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-3-nitro-4H-azepine?
The IUPAC name of 2-methoxy-5-methyl-3-nitro-4H-azepine (CID 145081748) is 2-methoxy-5-methyl-3-nitro-4H-azepine.
What is the SMILES notation for 2-methoxy-5-methyl-3-nitro-4H-azepine?
The canonical SMILES for 2-methoxy-5-methyl-3-nitro-4H-azepine is COC1=C([N+](=O)[O-])CC(C)=CC=N1.
What is the InChIKey of 2-methoxy-5-methyl-3-nitro-4H-azepine?
The InChIKey is JQGZYDRCUGXGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-6-3-4-9-8(13-2)7(5-6)10(11)12/h3-4H,5H2,1-2H3.
What are the key properties of 2-methoxy-5-methyl-3-nitro-4H-azepine?
2-methoxy-5-methyl-3-nitro-4H-azepine has a molecular weight of 182.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-nitro-4H-azepine is sourced from PubChem (CID 145081748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).