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

C10H12N4O2 — CID 81132027

IUPAC3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
SMILESCc1ccc([N+](=O)[O-])c(N(C)CCC#N)n1
InChIInChI=1S/C10H12N4O2/c1-8-4-5-9(14(15)16)10(12-8)13(2)7-3-6-11/h4-5H,3,7H2,1-2H3
InChIKeyGBLVOIQWQGGIAO-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.65
Rot. Bonds4

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

3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile (PubChem CID 81132027) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
PubChem CID81132027
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
SMILESCc1ccc([N+](=O)[O-])c(N(C)CCC#N)n1
InChIInChI=1S/C10H12N4O2/c1-8-4-5-9(14(15)16)10(12-8)13(2)7-3-6-11/h4-5H,3,7H2,1-2H3
InChIKeyGBLVOIQWQGGIAO-UHFFFAOYSA-N
XLogP1.65
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.65
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-(methylamino)-3-nitro-2-pyridinyl]amino]propanenitrile
CID 80753426
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260
2-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81137666
methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 81136505
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 141449791
3-[ethyl-(6-methyl-5-nitro-2-pyridinyl)amino]propanenitrile
CID 80711760
3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
CID 43450387
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
6-methoxy-N-methyl-3-nitro-N-propylpyridin-2-amine
CID 58903907
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile?
The IUPAC name of 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile (CID 81132027) is 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile is Cc1ccc([N+](=O)[O-])c(N(C)CCC#N)n1.
What is the InChIKey of 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile?
The InChIKey is GBLVOIQWQGGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-8-4-5-9(14(15)16)10(12-8)13(2)7-3-6-11/h4-5H,3,7H2,1-2H3.
What are the key properties of 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile?
3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile has a molecular weight of 220.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile is sourced from PubChem (CID 81132027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).