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

C11H15N3O3 — CID 130228970

IUPAC2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCOc1nc2c(cc1[N+](=O)[O-])CCN(C)CC2
InChIInChI=1S/C11H15N3O3/c1-13-5-3-8-7-10(14(15)16)11(17-2)12-9(8)4-6-13/h7H,3-6H2,1-2H3
InChIKeyKKASPWVVESHMIR-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.03
Rot. Bonds2

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

2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine (PubChem CID 130228970) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
PubChem CID130228970
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESCOc1nc2c(cc1[N+](=O)[O-])CCN(C)CC2
InChIInChI=1S/C11H15N3O3/c1-13-5-3-8-7-10(14(15)16)11(17-2)12-9(8)4-6-13/h7H,3-6H2,1-2H3
InChIKeyKKASPWVVESHMIR-UHFFFAOYSA-N
XLogP1.03
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
7-ethyl-2-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 130246399
1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
CID 166872823
2-bromo-3,6-dimethoxy-5-nitropyridine
CID 172541269
7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 82624622
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130228777
N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine
CID 155313394
7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
2-(difluoromethyl)-6-methoxy-5-nitropyridin-3-ol
CID 118843155
2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 156869890

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The IUPAC name of 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine (CID 130228970) is 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine.
What is the SMILES notation for 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The canonical SMILES for 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine is COc1nc2c(cc1[N+](=O)[O-])CCN(C)CC2.
What is the InChIKey of 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The InChIKey is KKASPWVVESHMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-13-5-3-8-7-10(14(15)16)11(17-2)12-9(8)4-6-13/h7H,3-6H2,1-2H3.
What are the key properties of 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine has a molecular weight of 237.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine is sourced from PubChem (CID 130228970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).