3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide

C11H13N5O3 — CID 106097168

IUPAC3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N5O3/c1-11(2,4-9(13)17)15-10-7(5-12)3-8(6-14-10)16(18)19/h3,6H,4H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyYCYXTPSLBXUEAX-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.93
Rot. Bonds5

About 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide

3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide (PubChem CID 106097168) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
PubChem CID106097168
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N5O3/c1-11(2,4-9(13)17)15-10-7(5-12)3-8(6-14-10)16(18)19/h3,6H,4H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyYCYXTPSLBXUEAX-UHFFFAOYSA-N
XLogP0.93
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
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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Related Compounds

2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
CID 62099894
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
3-(2,4-dinitroanilino)-3-methylbutanamide
CID 106097340
2-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 60678014
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61064039
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide (CID 106097168) is 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide?
The InChIKey is YCYXTPSLBXUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-11(2,4-9(13)17)15-10-7(5-12)3-8(6-14-10)16(18)19/h3,6H,4H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide?
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide has a molecular weight of 263.26 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methylbutanamide is sourced from PubChem (CID 106097168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).