3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile

C11H13BrN4O2 — CID 104507530

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
SMILESCc1c([N+](=O)[O-])cnc(N(C)CC(C)C#N)c1Br
InChIInChI=1S/C11H13BrN4O2/c1-7(4-13)6-15(3)11-10(12)8(2)9(5-14-11)16(17)18/h5,7H,6H2,1-3H3
InChIKeyUNWRNJKPULRPKY-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.66
Rot. Bonds4

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile (PubChem CID 104507530) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
PubChem CID104507530
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
SMILESCc1c([N+](=O)[O-])cnc(N(C)CC(C)C#N)c1Br
InChIInChI=1S/C11H13BrN4O2/c1-7(4-13)6-15(3)11-10(12)8(2)9(5-14-11)16(17)18/h5,7H,6H2,1-3H3
InChIKeyUNWRNJKPULRPKY-UHFFFAOYSA-N
XLogP2.66
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.66
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)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile (CID 104507530) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile is Cc1c([N+](=O)[O-])cnc(N(C)CC(C)C#N)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile?
The InChIKey is UNWRNJKPULRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-7(4-13)6-15(3)11-10(12)8(2)9(5-14-11)16(17)18/h5,7H,6H2,1-3H3.
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile has a molecular weight of 313.16 g/mol, XLogP of 2.66, 4 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)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 104507530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).