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

C10H13ClN2O2 — CID 79176104

IUPAC2-(2-chlorobutyl)-4-methyl-5-nitropyridine
SMILESCCC(Cl)Cc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H13ClN2O2/c1-3-8(11)5-9-4-7(2)10(6-12-9)13(14)15/h4,6,8H,3,5H2,1-2H3
InChIKeyPRAFGXJQMHNZBH-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.86
Rot. Bonds4

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

2-(2-chlorobutyl)-4-methyl-5-nitropyridine (PubChem CID 79176104) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-(2-chlorobutyl)-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(2-chlorobutyl)-4-methyl-5-nitropyridine
PubChem CID79176104
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name2-(2-chlorobutyl)-4-methyl-5-nitropyridine
SMILESCCC(Cl)Cc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H13ClN2O2/c1-3-8(11)5-9-4-7(2)10(6-12-9)13(14)15/h4,6,8H,3,5H2,1-2H3
InChIKeyPRAFGXJQMHNZBH-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'}

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Related Compounds

2-(2-chlorobutyl)-5-methyl-4-nitropyridine
CID 83271579
(1S)-1-(4-methyl-5-nitro-2-pyridinyl)propan-1-amine
CID 130624745
1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 79176283
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
CID 79175719
CID 158750868
CID 158750868
2-(2-chloropentan-3-yl)-5-methyl-3-nitropyridine
CID 66277888
4-methyl-5-nitropyridine-2-carbaldehyde
CID 14570994
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobutyl)-4-methyl-5-nitropyridine?
The IUPAC name of 2-(2-chlorobutyl)-4-methyl-5-nitropyridine (CID 79176104) is 2-(2-chlorobutyl)-4-methyl-5-nitropyridine.
What is the SMILES notation for 2-(2-chlorobutyl)-4-methyl-5-nitropyridine?
The canonical SMILES for 2-(2-chlorobutyl)-4-methyl-5-nitropyridine is CCC(Cl)Cc1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 2-(2-chlorobutyl)-4-methyl-5-nitropyridine?
The InChIKey is PRAFGXJQMHNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-8(11)5-9-4-7(2)10(6-12-9)13(14)15/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 2-(2-chlorobutyl)-4-methyl-5-nitropyridine?
2-(2-chlorobutyl)-4-methyl-5-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)-4-methyl-5-nitropyridine is sourced from PubChem (CID 79176104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).