4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol

C13H19N3O3 — CID 107407455

IUPAC4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
SMILESCc1nc(N2CCCC(C)(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-11(16(18)19)4-5-12(14-10)15-8-3-6-13(2,17)7-9-15/h4-5,17H,3,6-9H2,1-2H3
InChIKeyRHQZTGTTWCZQBO-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.04
Rot. Bonds2

About 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol

4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol (PubChem CID 107407455) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
PubChem CID107407455
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
SMILESCc1nc(N2CCCC(C)(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-11(16(18)19)4-5-12(14-10)15-8-3-6-13(2,17)7-9-15/h4-5,17H,3,6-9H2,1-2H3
InChIKeyRHQZTGTTWCZQBO-UHFFFAOYSA-N
XLogP2.04
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 103764802
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol
CID 119036369
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 79021358
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
CID 82994052
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol (CID 107407455) is 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol is Cc1nc(N2CCCC(C)(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol?
The InChIKey is RHQZTGTTWCZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-11(16(18)19)4-5-12(14-10)15-8-3-6-13(2,17)7-9-15/h4-5,17H,3,6-9H2,1-2H3.
What are the key properties of 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol?
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol has a molecular weight of 265.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol is sourced from PubChem (CID 107407455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).