2-(2-chlorobutyl)-5-methyl-4-nitropyridine

C10H13ClN2O2 — CID 83271579

IUPAC2-(2-chlorobutyl)-5-methyl-4-nitropyridine
SMILESCCC(Cl)Cc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C10H13ClN2O2/c1-3-8(11)4-9-5-10(13(14)15)7(2)6-12-9/h5-6,8H,3-4H2,1-2H3
InChIKeyYTPQDASRLWLFPC-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.86
Rot. Bonds4

About 2-(2-chlorobutyl)-5-methyl-4-nitropyridine

2-(2-chlorobutyl)-5-methyl-4-nitropyridine (PubChem CID 83271579) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-(2-chlorobutyl)-5-methyl-4-nitropyridine.

Molecular Properties

Compound Name2-(2-chlorobutyl)-5-methyl-4-nitropyridine
PubChem CID83271579
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name2-(2-chlorobutyl)-5-methyl-4-nitropyridine
SMILESCCC(Cl)Cc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C10H13ClN2O2/c1-3-8(11)4-9-5-10(13(14)15)7(2)6-12-9/h5-6,8H,3-4H2,1-2H3
InChIKeyYTPQDASRLWLFPC-UHFFFAOYSA-N
XLogP2.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chlorobutyl)-5-methyl-4-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

2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
2-(2-chloropentan-3-yl)-5-methyl-3-nitropyridine
CID 66277888
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-(3-chloropentan-2-yl)-5-methyl-3-nitropyridine
CID 66278767
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
5-methyl-4-nitro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106231283
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
5-methyl-4-nitropyridine-2-sulfonyl chloride
CID 83271751
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobutyl)-5-methyl-4-nitropyridine?
The IUPAC name of 2-(2-chlorobutyl)-5-methyl-4-nitropyridine (CID 83271579) is 2-(2-chlorobutyl)-5-methyl-4-nitropyridine.
What is the SMILES notation for 2-(2-chlorobutyl)-5-methyl-4-nitropyridine?
The canonical SMILES for 2-(2-chlorobutyl)-5-methyl-4-nitropyridine is CCC(Cl)Cc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 2-(2-chlorobutyl)-5-methyl-4-nitropyridine?
The InChIKey is YTPQDASRLWLFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-8(11)4-9-5-10(13(14)15)7(2)6-12-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-(2-chlorobutyl)-5-methyl-4-nitropyridine?
2-(2-chlorobutyl)-5-methyl-4-nitropyridine has a molecular weight of 228.68 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobutyl)-5-methyl-4-nitropyridine is sourced from PubChem (CID 83271579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).