3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide

C11H15ClN4O3 — CID 113345985

IUPAC3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H15ClN4O3/c1-2-4-14-11(17)3-5-13-10-7-8(16(18)19)6-9(12)15-10/h6-7H,2-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyPGOHVIHFXUOYHI-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.97
Rot. Bonds7

About 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide

3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide (PubChem CID 113345985) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide
PubChem CID113345985
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C11H15ClN4O3/c1-2-4-14-11(17)3-5-13-10-7-8(16(18)19)6-9(12)15-10/h6-7H,2-5H2,1H3,(H,13,15)(H,14,17)
InChIKeyPGOHVIHFXUOYHI-UHFFFAOYSA-N
XLogP1.97
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-4-nitro-2-pyridinyl)amino]ethanol
CID 103888263
1-[(6-chloro-4-nitro-2-pyridinyl)amino]pentan-3-ol
CID 103888980
N-(6-chloro-4-nitro-2-pyridinyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911726
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
3-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819032
6-chloro-4-nitro-N-(5,5,5-trifluoropentyl)pyridin-2-amine
CID 103889013
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61064039
2,6-dichloro-N-[3-oxo-3-(propylamino)propyl]pyridine-4-carboxamide
CID 61149972
1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 113346459
N-propyl-3-[[6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80819033
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,3-dimethylbutan-2-ol
CID 114156345
2,3-dimethyl-3-[[4-nitro-6-(propylamino)-2-pyridinyl]amino]butan-2-ol
CID 106198537

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide (CID 113345985) is 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide is CCCNC(=O)CCNc1cc([N+](=O)[O-])cc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide?
The InChIKey is PGOHVIHFXUOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-2-4-14-11(17)3-5-13-10-7-8(16(18)19)6-9(12)15-10/h6-7H,2-5H2,1H3,(H,13,15)(H,14,17).
What are the key properties of 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide?
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide has a molecular weight of 286.72 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4-nitro-2-pyridinyl)amino]-N-propylpropanamide is sourced from PubChem (CID 113345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).