2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide

C11H15BrN4O3 — CID 104507787

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H15BrN4O3/c1-3-4-13-9(17)6-15-11-10(12)7(2)8(5-14-11)16(18)19/h5H,3-4,6H2,1-2H3,(H,13,17)(H,14,15)
InChIKeyCKYISUQEKRNERF-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.00
Rot. Bonds6

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide (PubChem CID 104507787) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
PubChem CID104507787
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H15BrN4O3/c1-3-4-13-9(17)6-15-11-10(12)7(2)8(5-14-11)16(18)19/h5H,3-4,6H2,1-2H3,(H,13,17)(H,14,15)
InChIKeyCKYISUQEKRNERF-UHFFFAOYSA-N
XLogP2.00
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.00
H-Bond Donors ≤ 52
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

2-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-N-propylacetamide
CID 113420397
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide (CID 104507787) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide is CCCNC(=O)CNc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide?
The InChIKey is CKYISUQEKRNERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-3-4-13-9(17)6-15-11-10(12)7(2)8(5-14-11)16(18)19/h5H,3-4,6H2,1-2H3,(H,13,17)(H,14,15).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide has a molecular weight of 331.17 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide is sourced from PubChem (CID 104507787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).