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

C18H21N3O3 — CID 119036369

IUPAC1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol
SMILESCc1nc(N2CCCC(O)(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-16(21(23)24)8-9-17(19-14)20-12-5-10-18(22,11-13-20)15-6-3-2-4-7-15/h2-4,6-9,22H,5,10-13H2,1H3
InChIKeyTUNFXMWALUOBRN-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.18
Rot. Bonds3

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

1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol (PubChem CID 119036369) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol.

Molecular Properties

Compound Name1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol
PubChem CID119036369
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol
SMILESCc1nc(N2CCCC(O)(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-16(21(23)24)8-9-17(19-14)20-12-5-10-18(22,11-13-20)15-6-3-2-4-7-15/h2-4,6-9,22H,5,10-13H2,1H3
InChIKeyTUNFXMWALUOBRN-UHFFFAOYSA-N
XLogP3.18
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol?
The IUPAC name of 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol (CID 119036369) is 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol.
What is the SMILES notation for 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol?
The canonical SMILES for 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol is Cc1nc(N2CCCC(O)(c3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol?
The InChIKey is TUNFXMWALUOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-16(21(23)24)8-9-17(19-14)20-12-5-10-18(22,11-13-20)15-6-3-2-4-7-15/h2-4,6-9,22H,5,10-13H2,1H3.
What are the key properties of 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol?
1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol has a molecular weight of 327.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol is sourced from PubChem (CID 119036369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).