3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide

C10H13BrN4O3 — CID 79535237

IUPAC3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN4O3/c1-14(2)9(16)3-4-12-10-8(11)5-7(6-13-10)15(17)18/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyWAGQKQUZCRVJPW-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.64
Rot. Bonds5

About 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide

3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide (PubChem CID 79535237) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
PubChem CID79535237
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN4O3/c1-14(2)9(16)3-4-12-10-8(11)5-7(6-13-10)15(17)18/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyWAGQKQUZCRVJPW-UHFFFAOYSA-N
XLogP1.64
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
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-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 113410745
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
N-(3-bromo-5-nitro-2-pyridinyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 79534620
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide (CID 79535237) is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide?
The InChIKey is WAGQKQUZCRVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-14(2)9(16)3-4-12-10-8(11)5-7(6-13-10)15(17)18/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide?
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide has a molecular weight of 317.14 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 79535237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).