3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile

C12H16N4O2 — CID 81132260

IUPAC3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCc1ccc([N+](=O)[O-])c(N(CCC#N)C(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-9(2)15(8-4-7-13)12-11(16(17)18)6-5-10(3)14-12/h5-6,9H,4,8H2,1-3H3
InChIKeyWNXVUFUWROTMIV-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.43
Rot. Bonds5

About 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile

3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile (PubChem CID 81132260) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
PubChem CID81132260
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCc1ccc([N+](=O)[O-])c(N(CCC#N)C(C)C)n1
InChIInChI=1S/C12H16N4O2/c1-9(2)15(8-4-7-13)12-11(16(17)18)6-5-10(3)14-12/h5-6,9H,4,8H2,1-3H3
InChIKeyWNXVUFUWROTMIV-UHFFFAOYSA-N
XLogP2.43
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.43
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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Related Compounds

3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
CID 81132027
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 104507531
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
CID 64585315
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
2-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81137666
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propanenitrile
CID 80753426
3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 115323357
3-[ethyl-(6-methyl-5-nitro-2-pyridinyl)amino]propanenitrile
CID 80711760
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile (CID 81132260) is 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile is Cc1ccc([N+](=O)[O-])c(N(CCC#N)C(C)C)n1.
What is the InChIKey of 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The InChIKey is WNXVUFUWROTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9(2)15(8-4-7-13)12-11(16(17)18)6-5-10(3)14-12/h5-6,9H,4,8H2,1-3H3.
What are the key properties of 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile?
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile has a molecular weight of 248.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 81132260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).