5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine

C10H10ClN3O2 — CID 170468411

IUPAC5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
SMILESCc1c(C#CCCCl)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13)
InChIKeyAUFSQVGFJDVNFD-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.86
Rot. Bonds2

About 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine

5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine (PubChem CID 170468411) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
PubChem CID170468411
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
SMILESCc1c(C#CCCCl)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13)
InChIKeyAUFSQVGFJDVNFD-UHFFFAOYSA-N
XLogP1.86
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
5-(4-chlorobut-1-ynyl)-4-methylpyridine-2,3-diamine
CID 170467874
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
CID 170482542
4-methyl-3-nitro-5-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 133086486
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
6-(4-chlorobut-1-ynyl)-2-methyl-3-nitropyridine
CID 170468087

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine (CID 170468411) is 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine is Cc1c(C#CCCCl)cnc(N)c1[N+](=O)[O-].
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
The InChIKey is AUFSQVGFJDVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-7-8(4-2-3-5-11)6-13-10(12)9(7)14(15)16/h6H,3,5H2,1H3,(H2,12,13).
What are the key properties of 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine?
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine has a molecular weight of 239.66 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 170468411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).