6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine

C10H9ClN2O2 — CID 170468087

IUPAC6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
SMILESCc1nc(C#CCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O2/c1-8-10(13(14)15)6-5-9(12-8)4-2-3-7-11/h5-6H,3,7H2,1H3
InChIKeyNOYXNDUPPKSVCF-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.28
Rot. Bonds2

About 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine

6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine (PubChem CID 170468087) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine.

Molecular Properties

Compound Name6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
PubChem CID170468087
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
SMILESCc1nc(C#CCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O2/c1-8-10(13(14)15)6-5-9(12-8)4-2-3-7-11/h5-6H,3,7H2,1H3
InChIKeyNOYXNDUPPKSVCF-UHFFFAOYSA-N
XLogP2.28
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(6-methyl-5-nitro-2-pyridinyl)ethynyl]silane
CID 53484335
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
2-methoxy-6-(3-methoxyprop-1-ynyl)-3-nitropyridine
CID 130268947
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
3-(6-methyl-5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169463871
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
1-(6-methyl-5-nitro-2-pyridinyl)butan-1-imine
CID 174573971

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine?
The IUPAC name of 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine (CID 170468087) is 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine.
What is the SMILES notation for 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine?
The canonical SMILES for 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine is Cc1nc(C#CCCCl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine?
The InChIKey is NOYXNDUPPKSVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-8-10(13(14)15)6-5-9(12-8)4-2-3-7-11/h5-6H,3,7H2,1H3.
What are the key properties of 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine?
6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine has a molecular weight of 224.65 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine is sourced from PubChem (CID 170468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).