5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine

C10H8BrClN2O2 — CID 170466692

IUPAC5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
SMILESCc1c(C#CCCBr)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClN2O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3
InChIKeyYXCXKXCOIMCEPW-UHFFFAOYSA-N
MW303.54 g/mol
LogP3.09
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine

5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine (PubChem CID 170466692) has the molecular formula C10H8BrClN2O2 and a molecular weight of 303.54 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
PubChem CID170466692
Molecular FormulaC10H8BrClN2O2
Molecular Weight303.54 g/mol
Exact Mass301.95
IUPAC Name5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
SMILESCc1c(C#CCCBr)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8BrClN2O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3
InChIKeyYXCXKXCOIMCEPW-UHFFFAOYSA-N
XLogP3.09
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
CID 170466433
3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
CID 170465819
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
3-(6-chloro-4-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474164
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
CID 170466752
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170828651
2,4-dichloro-5-ethyl-3-nitropyridine
CID 112757232
4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-en-1-ol
CID 170477151
2-chloro-5-cyclohexyl-4-methyl-3-nitropyridine
CID 174426160

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine (CID 170466692) is 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine is Cc1c(C#CCCBr)cnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine?
The InChIKey is YXCXKXCOIMCEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine?
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine has a molecular weight of 303.54 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine is sourced from PubChem (CID 170466692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).