4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine

C11H19N5O2 — CID 103577308

IUPAC4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESCc1ncc([N+](=O)[O-])n1CCN1CC(C)C(N)C1
InChIInChI=1S/C11H19N5O2/c1-8-6-14(7-10(8)12)3-4-15-9(2)13-5-11(15)16(17)18/h5,8,10H,3-4,6-7,12H2,1-2H3
InChIKeyQEMKZSQUGWIVOW-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.38
Rot. Bonds4

About 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine

4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine (PubChem CID 103577308) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
PubChem CID103577308
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESCc1ncc([N+](=O)[O-])n1CCN1CC(C)C(N)C1
InChIInChI=1S/C11H19N5O2/c1-8-6-14(7-10(8)12)3-4-15-9(2)13-5-11(15)16(17)18/h5,8,10H,3-4,6-7,12H2,1-2H3
InChIKeyQEMKZSQUGWIVOW-UHFFFAOYSA-N
XLogP0.38
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine (CID 103577308) is 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine is Cc1ncc([N+](=O)[O-])n1CCN1CC(C)C(N)C1.
What is the InChIKey of 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is QEMKZSQUGWIVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-8-6-14(7-10(8)12)3-4-15-9(2)13-5-11(15)16(17)18/h5,8,10H,3-4,6-7,12H2,1-2H3.
What are the key properties of 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 253.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 103577308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).