1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine

C12H17N3O3 — CID 79177036

IUPAC1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine
SMILESCc1cc(OCC2(N)CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-11(14-7-10(9)15(16)17)18-8-12(13)4-2-3-5-12/h6-7H,2-5,8,13H2,1H3
InChIKeyMQFSMLXEJQSZLI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.95
Rot. Bonds4

About 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine

1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine (PubChem CID 79177036) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine
PubChem CID79177036
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine
SMILESCc1cc(OCC2(N)CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-11(14-7-10(9)15(16)17)18-8-12(13)4-2-3-5-12/h6-7H,2-5,8,13H2,1H3
InChIKeyMQFSMLXEJQSZLI-UHFFFAOYSA-N
XLogP1.95
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.95
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-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine?
The IUPAC name of 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine (CID 79177036) is 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine.
What is the SMILES notation for 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine?
The canonical SMILES for 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine is Cc1cc(OCC2(N)CCCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine?
The InChIKey is MQFSMLXEJQSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-6-11(14-7-10(9)15(16)17)18-8-12(13)4-2-3-5-12/h6-7H,2-5,8,13H2,1H3.
What are the key properties of 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine?
1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine has a molecular weight of 251.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-5-nitro-2-pyridinyl)oxymethyl]cyclopentan-1-amine is sourced from PubChem (CID 79177036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).