2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine

C11H15ClN2O2 — CID 103182406

IUPAC2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(CCC(C)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-7-6-13-10(5-4-8(2)12)9(3)11(7)14(15)16/h6,8H,4-5H2,1-3H3
InChIKeyZKIBSVKMSOISJQ-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.17
Rot. Bonds4

About 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine

2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine (PubChem CID 103182406) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
PubChem CID103182406
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(CCC(C)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-7-6-13-10(5-4-8(2)12)9(3)11(7)14(15)16/h6,8H,4-5H2,1-3H3
InChIKeyZKIBSVKMSOISJQ-UHFFFAOYSA-N
XLogP3.17
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.17
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

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
CID 103186145
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103185605

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine (CID 103182406) is 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine is Cc1cnc(CCC(C)Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine?
The InChIKey is ZKIBSVKMSOISJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7-6-13-10(5-4-8(2)12)9(3)11(7)14(15)16/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine?
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine has a molecular weight of 242.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103182406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).