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

C12H15N5O3 — CID 61064039

IUPAC3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N5O3/c1-2-4-14-11(18)3-5-15-12-9(7-13)6-10(8-16-12)17(19)20/h6,8H,2-5H2,1H3,(H,14,18)(H,15,16)
InChIKeyBGRUNPKLPQVBAF-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.19
Rot. Bonds7

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

3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide (PubChem CID 61064039) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
PubChem CID61064039
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N5O3/c1-2-4-14-11(18)3-5-15-12-9(7-13)6-10(8-16-12)17(19)20/h6,8H,2-5H2,1H3,(H,14,18)(H,15,16)
InChIKeyBGRUNPKLPQVBAF-UHFFFAOYSA-N
XLogP1.19
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.19
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

5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 113410745
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
2-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 60678014
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
CID 62099894
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide (CID 61064039) is 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide is CCCNC(=O)CCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The InChIKey is BGRUNPKLPQVBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-4-14-11(18)3-5-15-12-9(7-13)6-10(8-16-12)17(19)20/h6,8H,2-5H2,1H3,(H,14,18)(H,15,16).
What are the key properties of 3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide?
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide has a molecular weight of 277.28 g/mol, XLogP of 1.19, 7 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]-N-propylpropanamide is sourced from PubChem (CID 61064039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).