3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile

C12H15BrN4O2 — CID 104507531

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCc1c([N+](=O)[O-])cnc(N(CCC#N)C(C)C)c1Br
InChIInChI=1S/C12H15BrN4O2/c1-8(2)16(6-4-5-14)12-11(13)9(3)10(7-15-12)17(18)19/h7-8H,4,6H2,1-3H3
InChIKeyUIZNMMMMIHZICT-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.19
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile (PubChem CID 104507531) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
PubChem CID104507531
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCc1c([N+](=O)[O-])cnc(N(CCC#N)C(C)C)c1Br
InChIInChI=1S/C12H15BrN4O2/c1-8(2)16(6-4-5-14)12-11(13)9(3)10(7-15-12)17(18)19/h7-8H,4,6H2,1-3H3
InChIKeyUIZNMMMMIHZICT-UHFFFAOYSA-N
XLogP3.19
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile (CID 104507531) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile is Cc1c([N+](=O)[O-])cnc(N(CCC#N)C(C)C)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The InChIKey is UIZNMMMMIHZICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-8(2)16(6-4-5-14)12-11(13)9(3)10(7-15-12)17(18)19/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile has a molecular weight of 327.18 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 104507531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).